BMRB Entry 15464

Name: NMR STRUCTURE OF HUMAN INSULIN MONOMER IN 35% CD3CN ZINC FREE, 50 STRUCTURES
Published: 2008-06-25

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PDB ID: 2jv1
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15464
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR STRUCTURE OF HUMAN INSULIN MONOMER IN 35% CD3CN ZINC FREE, 50 STRUCTURES PubMed: 18040865

Deposition date: 2007-09-11 Original release date: 2008-06-25

Authors: Bocian, Wojciech; Kozerski, Lech

Citation: Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta; Tarnowska, Anna; Kawecki, Robert; Kozerski, Lech. "Structure of human insulin monomer in water/acetonitrile solution" J. Biomol. NMR 40, 55-64 (2008).

Assembly members:
chain A, polymer, 21 residues, 2383.700 Da.
chain B, polymer, 30 residues, 3434.989 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):
chain A: GIVEQCCTSICSLYQLENYC N
chain B: FVNQHLCGSHLVEALYLVCG ERGFFYTPKT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	339

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	chain A	1
2	chain B	2

Entities:

Entity 1, chain A 21 residues - 2383.700 Da.

1

GLY

ILE

VAL

GLU

GLN

CYS

THR

SER

ILE

2

CYS

SER

LEU

TYR

GLN

LEU

GLU

ASN

TYR

CYS

3

ASN

Entity 2, chain B 30 residues - 3434.989 Da.

1	PHE	VAL	ASN	GLN	HIS	LEU	CYS	GLY	SER	HIS
2	LEU	VAL	GLU	ALA	LEU	TYR	LEU	VAL	CYS	GLY
3	GLU	ARG	GLY	PHE	PHE	TYR	THR	PRO	LYS	THR

Samples:

sample_1: entity_1 2.0 mM; entity_2 2.0 mM; CD3CN 35%; H2O 65%

sample_conditions_1: pH: 3.6; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

AMBER v9, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll - refinement, structure solution

NMR spectrometers:

Varian Uniform NMR System 500 MHz

Related Database Links:

BMRB	1000 1002 1004 1006 1008 1010 1012 1014 1016 1018 1020 1022 1023 11016 1344 1585 1587 16026 16027 1632 16343 16608 16663 16915 17107 1761 17803 18858 18859 18921 18923 18924 18925 19822 19978 19979 20052 20053 25260 25261 4266 1015 1023 1025 11016 1633 16915 17803 25260 4266 555 557 937
PDB	1A7F 1AI0 1AIY 1B17 1B18 1B19 1B2A 1B2B 1B2C 1B2D 1B2E 1B2F 1B2G 1B9E 1BEN 1BZV 1DEI 1EFE 1EV3 1EV6 1EVR 1FU2 1FUB 1G7A 1G7B 1GUJ 1HIQ 1HIS 1HIT 1HLS 1HTV 1HUI 1IZA 1IZB 1JCO 1LPH 1M5A 1MHI 1MHJ 1MPJ 1MSO 1OS3 1OS4 1QIY 1QIZ 1QJ0 1SDB 1SF1 1SJT 1SJU 1T1K 1T1P 1T1Q 1TRZ 1TYL 1TYM 1UZ9 1W8P 1WAV 1XDA 1XGL 1ZEG 1ZEH 1ZEI 1ZNI 1ZNJ 2AIY 2C8Q 2C8R 2CEU 2EFA 2G4M 2H67 2HH4 2HHO 2HIU 2JMN 2JV1 2K91 2K9R 2KJJ 2KJU 2KQP 2KQQ 2KXK 2L1Y 2LGB 2M1D 2M1E 2M2M 2M2N 2M2O 2M2P 2MLI 2MPG 2MVC 2MVD 2OLY 2OLZ 2OM0 2OM1 2OMG 2OMH 2OMI 2QIU 2R34 2R35 2R36 2RN5 2TCI 2VJZ 2VK0 2W44 2WBY 2WC0 2WRU 2WRV 2WRW 2WRX 2WS0 2WS1 2WS4 2WS6 2WS7 2ZPP 3AIY 3BXQ 3E7Y 3E7Z 3EXX 3FHP 3I3Z 3I40 3ILG 3INC 3INS 3IR0 3JSD 3MTH 3P2X 3P33 3Q6E 3ROV 3RTO 3T2A 3TT8 3U4N 3V1G 3W11 3W12 3W13 3W7Y 3W7Z 3W80 3ZI3 3ZQR 3ZS2 3ZU1 4A7E 4AIY 4AJX 4AJZ 4AK0 4AKJ 4CXL 4CXN 4CY7 4EWW 4EWX 4EWZ 4EX0 4EX1 4EXX 4EY1 4EY9 4EYD 4EYN 4EYP 4F0N 4F0O 4F1A 4F1B 4F1C 4F1D 4F1F 4F1G 4F4T 4F4V 4F51 4F8F 4FG3 4FKA 4GBC 4GBI 4GBK 4GBL 4GBN 4INS 4IUZ 4NIB 4OGA 4P65 4Q5Z 4RXW 4UNE 4UNG 4UNH 4XC4 5AIY 5CNY 5CO2 5CO6 5CO9 6INS 7INS 9INS 1AI0 1AIY 1BEN 1BZV 1DEI 1EFE 1EV3 1EV6 1EVR 1FU2 1FUB 1G7A 1G7B 1GUJ 1HIS 1HTV 1J73 1JCA 1MSO 1OS3 1OS4 1PID 1Q4V 1RWE 1SDB 1SF1 1TRZ 1TYL 1TYM 1UZ9 1XDA 1XGL 1XW7 1ZNJ 2AIY 2C8Q 2C8R 2CEU 2G54 2G56 2HIU 2JV1 2KXK 2LGB 2MVC 2OLY 2OLZ 2OM0 2OM1 2OMG 2OMH 2OMI 2QIU 2R34 2R35 2R36 2RN5 2VJZ 2VK0 2W44 2WBY 2WC0 2WRU 2WRV 2WRW 2WS4 2WS6 2WS7 3AIY 3E7Y 3E7Z 3EXX 3FQ9 3ILG 3INC 3IR0 3KQ6 3P33 3Q6E 3TT8 3V19 3W11 3W12 3W13 3W7Y 3W7Z 3W80 3ZU1 4AIY 4AJX 4AJZ 4AK0 4AKJ 4EWW 4EWX 4EWZ 4EX0 4EX1 4EXX 4EY1 4EY9 4EYD 4EYN 4EYP 4F0N 4F0O 4F1A 4F1B 4F1C 4F1D 4F1F 4F1G 4F4T 4F4V 4F51 4F8F 4FG3 4FKA 4IYD 4IYF 4OGA 5AIY 6INS
DBJ	BAH59081 BAJ17943 BAM29044 BAH59081 BAJ17943
EMBL	CAA23424 CAA23475 CAA23828 CAA43403 CAA43405 CAA08766 CAA23424 CAA23828 CAA43403 CAA43405
GB	AAA17540 AAA19033 AAA36849 AAA59172 AAA59173 AAA36849 AAA59172 AAA59173 AAA59179 AAA72171
PRF	0601246A 1006230A 550086A 560164B 580107B 0510475A 0601246A 1006230A 600165A 640291A
REF	NP_000198 NP_001008996 NP_001075804 NP_001103242 NP_001123565 NP_000198 NP_001008996 NP_001035835 NP_001172026 NP_001172027
SP	P01308 P01311 P01315 P01321 P30406 F8WCM5 P01308 P01316 P30406 P30407
PIR	INEL

1	PHE	VAL	ASN	GLN	HIS	LEU	CYS	GLY	SER	HIS
2	LEU	VAL	GLU	ALA	LEU	TYR	LEU	VAL	CYS	GLY
3	GLU	ARG	GLY	PHE	PHE	TYR	THR	PRO	LYS	THR

1	PHE	VAL	ASN	GLN	HIS	LEU	CYS	GLY	SER	HIS
2	LEU	VAL	GLU	ALA	LEU	TYR	LEU	VAL	CYS	GLY
3	GLU	ARG	GLY	PHE	PHE	TYR	THR	PRO	LYS	THR

1	PHE	VAL	ASN	GLN	HIS	LEU	CYS	GLY	SER	HIS
2	LEU	VAL	GLU	ALA	LEU	TYR	LEU	VAL	CYS	GLY
3	GLU	ARG	GLY	PHE	PHE	TYR	THR	PRO	LYS	THR