FMO DATABASE

FMODB ID: LL239

Calculation Name: 2DSQ-G-Xray310

Preferred Name: Insulin-like growth factor binding protein 1

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 2DSQ

Chain ID: G

ChEMBL ID: CHEMBL4178

UniProt ID: P08833

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-482077.096414
FMO2-HF: Nuclear repulsion	449998.404493
FMO2-HF: Total energy	-32078.691921
FMO2-MP2: Total energy	-32167.691824

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(G:148:ACE )

Summations of interaction energy for fragment #1(G:148:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.497	3.356	-0.002	-0.387	-0.47	-0.001

Interaction energy analysis for fragmet #1(G:148:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	G	150	PRO	0	0.004	0.008	3.859	1.093	1.956	-0.002	-0.359	-0.502	-0.001
4	G	181	CYS	0	0.024	0.028	5.976	0.357	0.357	0.000	0.000	0.000	0.000
5	G	152	ARG	1	0.926	0.954	6.678	1.143	1.143	0.000	0.000	0.000	0.000
6	G	153	ILE	0	-0.030	-0.016	4.895	0.272	0.272	0.000	0.000	0.000	0.000
7	G	154	GLU	-1	-0.884	-0.921	8.666	-0.152	-0.152	0.000	0.000	0.000	0.000
8	G	155	LEU	0	0.001	-0.004	11.359	0.065	0.065	0.000	0.000	0.000	0.000
9	G	156	TYR	0	0.033	0.004	9.466	0.018	0.018	0.000	0.000	0.000	0.000
10	G	157	ARG	1	0.918	0.963	9.885	-0.043	-0.043	0.000	0.000	0.000	0.000
11	G	158	VAL	0	0.005	0.009	14.871	0.020	0.020	0.000	0.000	0.000	0.000
12	G	159	VAL	0	0.021	0.008	17.079	0.018	0.018	0.000	0.000	0.000	0.000
13	G	160	GLU	-1	-0.958	-0.960	16.313	-0.005	-0.005	0.000	0.000	0.000	0.000
14	G	161	SER	0	-0.052	-0.036	18.908	0.015	0.015	0.000	0.000	0.000	0.000
15	G	162	LEU	0	-0.010	-0.018	20.848	0.008	0.008	0.000	0.000	0.000	0.000
16	G	163	ALA	0	-0.028	-0.015	22.315	0.006	0.006	0.000	0.000	0.000	0.000
17	G	164	LYS	1	0.905	0.966	23.714	0.012	0.012	0.000	0.000	0.000	0.000
18	G	165	ALA	0	-0.064	-0.024	25.415	0.001	0.001	0.000	0.000	0.000	0.000
19	G	166	NME	0	0.050	0.036	26.540	0.001	0.001	0.000	0.000	0.000	0.000
20	G	173	ACE	0	-0.007	-0.015	30.552	0.001	0.001	0.000	0.000	0.000	0.000
21	G	174	SER	0	-0.051	-0.053	27.442	-0.003	-0.003	0.000	0.000	0.000	0.000
22	G	175	LYS	1	0.823	0.910	27.101	0.077	0.077	0.000	0.000	0.000	0.000
23	G	176	PHE	0	0.029	0.026	22.679	0.005	0.005	0.000	0.000	0.000	0.000
24	G	177	TYR	0	-0.008	-0.034	16.885	-0.003	-0.003	0.000	0.000	0.000	0.000
25	G	178	LEU	0	0.016	0.010	17.530	-0.003	-0.003	0.000	0.000	0.000	0.000
26	G	179	PRO	0	0.029	0.028	14.030	-0.007	-0.007	0.000	0.000	0.000	0.000
27	G	180	ASN	0	0.007	-0.003	16.005	-0.010	-0.010	0.000	0.000	0.000	0.000
28	G	182	ASN	0	-0.021	-0.018	11.077	-0.026	-0.026	0.000	0.000	0.000	0.000
29	G	183	LYS	1	0.992	0.971	11.963	0.304	0.304	0.000	0.000	0.000	0.000
30	G	184	ASN	0	-0.032	-0.026	8.916	0.076	0.076	0.000	0.000	0.000	0.000
31	G	185	GLY	0	0.077	0.067	7.466	-0.310	-0.310	0.000	0.000	0.000	0.000
32	G	186	PHE	0	-0.050	-0.027	4.428	-0.286	-0.290	0.000	-0.028	0.032	0.000
33	G	187	TYR	0	-0.021	-0.035	8.852	0.126	0.126	0.000	0.000	0.000	0.000
34	G	188	HIS	0	-0.022	-0.013	12.196	0.014	0.014	0.000	0.000	0.000	0.000
35	G	189	SER	0	0.003	-0.005	15.626	0.015	0.015	0.000	0.000	0.000	0.000
36	G	190	ARG	1	0.982	0.982	18.078	0.194	0.194	0.000	0.000	0.000	0.000
37	G	191	GLN	0	-0.005	0.049	15.588	-0.013	-0.013	0.000	0.000	0.000	0.000
38	G	203	CYS	0	0.067	0.045	19.665	0.009	0.009	0.000	0.000	0.000	0.000
39	G	193	GLU	-1	-0.828	-0.905	22.048	-0.096	-0.096	0.000	0.000	0.000	0.000
40	G	194	THR	0	-0.030	-0.005	24.258	0.000	0.000	0.000	0.000	0.000	0.000
41	G	195	SER	0	-0.025	-0.022	26.303	0.005	0.005	0.000	0.000	0.000	0.000
42	G	196	MET	0	-0.061	0.003	29.765	0.003	0.003	0.000	0.000	0.000	0.000
43	G	197	ASP	-1	-0.793	-0.909	32.242	-0.059	-0.059	0.000	0.000	0.000	0.000
44	G	198	GLY	0	-0.084	-0.068	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
45	G	199	GLU	-1	-0.925	-0.977	27.042	-0.123	-0.123	0.000	0.000	0.000	0.000
46	G	200	ALA	0	-0.019	0.039	29.707	0.006	0.006	0.000	0.000	0.000	0.000
47	G	201	GLY	0	0.004	-0.003	28.491	0.008	0.008	0.000	0.000	0.000	0.000
48	G	202	LEU	0	-0.020	-0.027	26.284	-0.001	-0.001	0.000	0.000	0.000	0.000
49	G	204	TRP	0	0.011	-0.007	18.442	0.015	0.015	0.000	0.000	0.000	0.000
50	G	226	CYS	0	-0.045	0.001	20.550	-0.019	-0.019	0.000	0.000	0.000	0.000
51	G	206	VAL	0	-0.034	-0.012	15.143	0.018	0.018	0.000	0.000	0.000	0.000
52	G	207	TYR	0	0.012	-0.017	14.164	0.004	0.004	0.000	0.000	0.000	0.000
53	G	208	PRO	0	0.034	0.013	12.596	-0.035	-0.035	0.000	0.000	0.000	0.000
54	G	209	TRP	0	0.026	0.003	9.098	-0.137	-0.137	0.000	0.000	0.000	0.000
55	G	210	ASN	0	0.017	-0.003	8.130	-0.169	-0.169	0.000	0.000	0.000	0.000
56	G	211	GLY	0	0.120	0.077	10.177	0.000	0.000	0.000	0.000	0.000	0.000
57	G	212	LYS	1	0.849	0.919	12.830	0.154	0.154	0.000	0.000	0.000	0.000
58	G	213	ARG	1	0.855	0.900	15.365	0.080	0.080	0.000	0.000	0.000	0.000
59	G	214	ILE	0	-0.007	0.008	18.939	0.018	0.018	0.000	0.000	0.000	0.000
60	G	215	PRO	0	-0.016	-0.012	20.258	0.008	0.008	0.000	0.000	0.000	0.000
61	G	216	GLY	0	0.036	0.018	23.411	-0.001	-0.001	0.000	0.000	0.000	0.000
62	G	217	SER	0	-0.062	-0.012	22.886	-0.001	-0.001	0.000	0.000	0.000	0.000
63	G	218	PRO	0	0.068	0.028	25.416	0.005	0.005	0.000	0.000	0.000	0.000
64	G	219	GLU	-1	-0.887	-0.932	25.272	-0.097	-0.097	0.000	0.000	0.000	0.000
65	G	220	ILE	0	-0.025	-0.013	27.181	0.010	0.010	0.000	0.000	0.000	0.000
66	G	221	ARG	1	0.926	0.967	28.609	0.058	0.058	0.000	0.000	0.000	0.000
67	G	222	GLY	0	0.044	0.016	29.221	0.006	0.006	0.000	0.000	0.000	0.000
68	G	223	ASP	-1	-0.868	-0.943	27.169	-0.137	-0.137	0.000	0.000	0.000	0.000
69	G	224	PRO	0	-0.050	-0.027	24.456	0.006	0.006	0.000	0.000	0.000	0.000
70	G	225	ASN	0	-0.011	-0.004	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
71	G	227	GLN	0	0.042	0.016	23.316	-0.004	-0.004	0.000	0.000	0.000	0.000
72	G	228	ILE	0	-0.049	-0.028	17.945	-0.002	-0.002	0.000	0.000	0.000	0.000
73	G	229	TYR	0	0.004	0.002	21.260	0.006	0.006	0.000	0.000	0.000	0.000
74	G	230	PHE	0	-0.003	0.009	14.844	-0.017	-0.017	0.000	0.000	0.000	0.000
75	G	231	ASN	0	0.005	-0.016	19.491	0.005	0.005	0.000	0.000	0.000	0.000
76	G	232	NME	0	0.001	0.024	18.705	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:148:ACE )