FMO DATABASE

FMODB ID: 7GQMK

Calculation Name: 3F1I-H-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3F1I

Chain ID: H

ChEMBL ID:
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UniProt ID: O14964

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-555996.773008
FMO2-HF: Nuclear repulsion	516055.46183
FMO2-HF: Total energy	-39941.311178
FMO2-MP2: Total energy	-40057.70104

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(H:404:SER)

Summations of interaction energy for fragment #1(H:404:SER)

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.
-16.609	-11.911	5.387	-4.12	-5.964	0.022

Interaction energy analysis for fragmet #1(H:404:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.011

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

Sort

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	H	406	GLU	-1	-0.860	-0.920	2.673	-0.686	1.927	0.742	-1.296	-2.059	0.008
4	H	407	GLN	0	-0.028	-0.011	2.324	-9.883	-8.409	4.626	-2.510	-3.590	0.012
5	H	408	PHE	0	0.033	0.013	3.822	-2.278	-1.667	0.019	-0.314	-0.315	0.002
6	H	409	LEU	0	0.036	0.021	5.826	-0.271	-0.271	0.000	0.000	0.000	0.000
7	H	410	LYS	1	0.895	0.936	5.974	-2.527	-2.527	0.000	0.000	0.000	0.000
8	H	411	ALA	0	0.007	0.017	7.922	-0.347	-0.347	0.000	0.000	0.000	0.000
9	H	412	LEU	0	0.054	0.018	9.600	-0.186	-0.186	0.000	0.000	0.000	0.000
10	H	413	GLN	0	0.010	0.010	11.614	-0.027	-0.027	0.000	0.000	0.000	0.000
11	H	414	ASN	0	-0.024	-0.015	11.708	-0.185	-0.185	0.000	0.000	0.000	0.000
12	H	415	ALA	0	0.018	0.031	13.720	-0.082	-0.082	0.000	0.000	0.000	0.000
13	H	416	VAL	0	0.043	0.010	15.528	-0.057	-0.057	0.000	0.000	0.000	0.000
14	H	417	THR	0	-0.028	-0.025	16.999	-0.047	-0.047	0.000	0.000	0.000	0.000
15	H	418	THR	0	-0.041	-0.038	17.598	-0.043	-0.043	0.000	0.000	0.000	0.000
16	H	419	PHE	0	0.007	-0.001	19.605	-0.029	-0.029	0.000	0.000	0.000	0.000
17	H	420	VAL	0	0.031	0.013	21.472	-0.023	-0.023	0.000	0.000	0.000	0.000
18	H	421	ASN	0	-0.014	-0.009	22.955	-0.022	-0.022	0.000	0.000	0.000	0.000
19	H	422	ARG	1	0.881	0.917	23.931	-0.086	-0.086	0.000	0.000	0.000	0.000
20	H	423	MET	0	-0.011	0.005	24.339	-0.018	-0.018	0.000	0.000	0.000	0.000
21	H	424	LYS	1	0.965	0.989	26.254	-0.149	-0.149	0.000	0.000	0.000	0.000
22	H	425	SER	0	0.035	0.030	28.471	-0.011	-0.011	0.000	0.000	0.000	0.000
23	H	426	ASN	0	-0.065	-0.057	28.547	-0.015	-0.015	0.000	0.000	0.000	0.000
24	H	427	HIS	0	0.068	0.041	31.651	-0.004	-0.004	0.000	0.000	0.000	0.000
25	H	428	MET	0	-0.041	-0.027	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
26	H	429	ARG	1	0.839	0.928	29.853	-0.064	-0.064	0.000	0.000	0.000	0.000
27	H	430	GLY	0	0.019	0.026	35.828	-0.004	-0.004	0.000	0.000	0.000	0.000
28	H	431	ARG	1	0.798	0.879	31.140	-0.050	-0.050	0.000	0.000	0.000	0.000
29	H	432	SER	0	0.048	0.019	34.094	0.007	0.007	0.000	0.000	0.000	0.000
30	H	433	ILE	0	0.058	0.006	28.498	-0.002	-0.002	0.000	0.000	0.000	0.000
31	H	434	THR	0	0.004	0.011	29.689	0.002	0.002	0.000	0.000	0.000	0.000
32	H	435	ASN	0	-0.022	0.000	31.648	-0.003	-0.003	0.000	0.000	0.000	0.000
33	H	436	ASP	-1	-0.778	-0.873	27.073	0.059	0.059	0.000	0.000	0.000	0.000
34	H	437	SER	0	0.065	0.038	26.581	0.008	0.008	0.000	0.000	0.000	0.000
35	H	438	ALA	0	0.033	0.019	22.825	0.001	0.001	0.000	0.000	0.000	0.000
36	H	439	VAL	0	-0.020	-0.008	22.223	0.013	0.013	0.000	0.000	0.000	0.000
37	H	440	LEU	0	0.036	0.024	23.098	0.012	0.012	0.000	0.000	0.000	0.000
38	H	441	SER	0	0.059	0.024	19.578	0.000	0.000	0.000	0.000	0.000	0.000
39	H	442	LEU	0	-0.041	-0.005	17.340	0.007	0.007	0.000	0.000	0.000	0.000
40	H	443	PHE	0	0.023	0.017	18.538	0.022	0.022	0.000	0.000	0.000	0.000
41	H	444	GLN	0	-0.002	0.006	19.781	0.015	0.015	0.000	0.000	0.000	0.000
42	H	445	SER	0	-0.024	-0.028	14.984	-0.005	-0.005	0.000	0.000	0.000	0.000
43	H	446	ILE	0	-0.038	-0.023	15.096	0.027	0.027	0.000	0.000	0.000	0.000
44	H	447	ASN	0	-0.063	-0.047	16.127	0.032	0.032	0.000	0.000	0.000	0.000
45	H	448	GLY	0	0.000	0.010	15.943	0.009	0.009	0.000	0.000	0.000	0.000
46	H	449	MET	0	-0.033	-0.014	10.907	0.034	0.034	0.000	0.000	0.000	0.000
47	H	450	HIS	0	0.017	0.007	12.716	0.093	0.093	0.000	0.000	0.000	0.000
48	H	451	PRO	0	0.033	0.015	14.474	0.031	0.031	0.000	0.000	0.000	0.000
49	H	452	GLN	0	0.105	0.060	5.852	-0.207	-0.207	0.000	0.000	0.000	0.000
50	H	453	LEU	0	-0.039	-0.022	11.152	0.106	0.106	0.000	0.000	0.000	0.000
51	H	454	LEU	0	-0.029	-0.011	12.628	0.000	0.000	0.000	0.000	0.000	0.000
52	H	455	GLU	-1	-0.896	-0.949	12.011	0.454	0.454	0.000	0.000	0.000	0.000
53	H	456	LEU	0	-0.048	-0.033	7.528	0.013	0.013	0.000	0.000	0.000	0.000
54	H	457	LEU	0	-0.029	-0.012	11.684	-0.034	-0.034	0.000	0.000	0.000	0.000
55	H	458	ASN	0	-0.011	-0.008	15.048	-0.051	-0.051	0.000	0.000	0.000	0.000
56	H	459	GLN	0	-0.015	0.003	11.295	-0.010	-0.010	0.000	0.000	0.000	0.000
57	H	460	LEU	0	-0.006	-0.008	12.002	-0.045	-0.045	0.000	0.000	0.000	0.000
58	H	461	ASP	-1	-0.801	-0.890	14.924	0.204	0.204	0.000	0.000	0.000	0.000
59	H	462	GLU	-1	-0.833	-0.902	16.223	0.306	0.306	0.000	0.000	0.000	0.000
60	H	463	ARG	1	0.773	0.873	13.389	-0.373	-0.373	0.000	0.000	0.000	0.000
61	H	464	ARG	1	0.772	0.870	17.586	-0.215	-0.215	0.000	0.000	0.000	0.000
62	H	465	LEU	0	0.022	0.009	20.123	-0.020	-0.020	0.000	0.000	0.000	0.000
63	H	466	TYR	0	-0.036	-0.006	19.981	-0.020	-0.020	0.000	0.000	0.000	0.000
64	H	467	TYR	0	-0.008	-0.022	17.341	-0.013	-0.013	0.000	0.000	0.000	0.000
65	H	468	GLU	-1	-0.819	-0.892	22.788	0.138	0.138	0.000	0.000	0.000	0.000
66	H	469	GLY	0	0.039	0.018	25.451	-0.011	-0.011	0.000	0.000	0.000	0.000
67	H	470	LEU	0	-0.069	-0.038	23.283	-0.012	-0.012	0.000	0.000	0.000	0.000
68	H	471	GLN	0	-0.015	-0.006	26.997	-0.006	-0.006	0.000	0.000	0.000	0.000
69	H	472	ASP	-1	-0.857	-0.933	28.772	0.082	0.082	0.000	0.000	0.000	0.000
70	H	473	LYS	1	0.899	0.950	30.286	-0.074	-0.074	0.000	0.000	0.000	0.000
71	H	474	LEU	0	-0.004	-0.002	29.058	-0.007	-0.007	0.000	0.000	0.000	0.000
72	H	475	ALA	0	0.000	0.008	32.793	-0.005	-0.005	0.000	0.000	0.000	0.000
73	H	476	GLN	0	0.022	0.006	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
74	H	477	ILE	0	-0.020	-0.005	33.806	-0.004	-0.004	0.000	0.000	0.000	0.000
75	H	478	ARG	1	0.928	0.970	36.927	-0.055	-0.055	0.000	0.000	0.000	0.000
76	H	479	ASP	-1	-0.870	-0.938	38.652	0.048	0.048	0.000	0.000	0.000	0.000
77	H	480	ALA	0	-0.013	0.001	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
78	H	481	ARG	1	0.921	0.960	41.372	-0.031	-0.031	0.000	0.000	0.000	0.000
79	H	482	GLY	0	0.035	0.022	42.912	-0.002	-0.002	0.000	0.000	0.000	0.000
80	H	483	ALA	0	0.035	0.013	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
81	H	484	LEU	0	-0.021	-0.010	45.855	-0.002	-0.002	0.000	0.000	0.000	0.000
82	H	485	SER	0	-0.071	-0.059	46.304	-0.002	-0.002	0.000	0.000	0.000	0.000
83	H	486	ALA	0	0.005	0.007	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
84	H	487	LEU	0	0.038	0.018	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
85	H	488	ARG	1	0.910	0.954	49.216	-0.023	-0.023	0.000	0.000	0.000	0.000
86	H	489	GLU	-1	-0.756	-0.834	53.571	0.019	0.019	0.000	0.000	0.000	0.000
87	H	490	GLU	-1	-0.805	-0.897	55.208	0.023	0.023	0.000	0.000	0.000	0.000
88	H	491	HIS	0	-0.018	-0.014	56.576	-0.001	-0.001	0.000	0.000	0.000	0.000
89	H	492	ARG	1	0.900	0.921	53.251	-0.021	-0.021	0.000	0.000	0.000	0.000
90	H	493	GLU	-1	-0.993	-0.965	59.225	0.021	0.021	0.000	0.000	0.000	0.000
91	H	494	LYS	1	0.825	0.906	58.774	-0.022	-0.022	0.000	0.000	0.000	0.000
92	H	495	LEU	0	-0.029	-0.014	60.737	-0.001	-0.001	0.000	0.000	0.000	0.000
93	H	496	ARG	1	0.799	0.871	59.000	-0.019	-0.019	0.000	0.000	0.000	0.000
94	H	497	ARG	1	1.016	1.002	63.517	-0.019	-0.019	0.000	0.000	0.000	0.000
95	H	498	ALA	0	-0.037	-0.009	67.059	0.000	0.000	0.000	0.000	0.000	0.000
96	H	499	ALA	0	-0.036	-0.022	68.342	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	500	GLU	-1	-0.979	-0.995	67.606	0.015	0.015	0.000	0.000	0.000	0.000
98	H	501	GLU	-1	-1.007	-0.982	71.635	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:404:SER)