FMO DATABASE

FMODB ID: YZQ52

Calculation Name: 1V1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V1H

Chain ID: A

ChEMBL ID:

UniProt ID: P03275

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-505874.194542
FMO2-HF: Nuclear repulsion	468399.7541
FMO2-HF: Total energy	-37474.440442
FMO2-MP2: Total energy	-37585.035722

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(A:319:VAL)

Summations of interaction energy for fragment #1(A:319:VAL)

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.
-2.513	2.409	2.946	-2.509	-5.359	0.007

Interaction energy analysis for fragmet #1(A:319:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.035

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	A	321	ILE	0	0.040	0.025	2.830	-2.607	1.298	0.172	-1.761	-2.317	0.006
4	A	322	LYS	1	0.901	0.927	5.000	0.611	0.624	-0.001	-0.005	-0.007	0.000
5	A	323	LYS	1	0.963	0.975	7.572	1.411	1.411	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.012	0.014	10.421	0.092	0.092	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.059	-0.038	11.488	0.086	0.086	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.060	0.038	11.968	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.028	0.038	6.809	0.026	0.026	0.000	0.000	0.000	0.000
10	A	328	ASN	0	0.018	-0.008	8.425	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.016	-0.017	2.497	-0.946	-0.129	0.815	-0.345	-1.287	0.000
12	A	330	ASP	-1	-0.865	-0.918	7.601	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	331	ASN	0	-0.013	-0.028	10.013	0.089	0.089	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.009	-0.008	5.761	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	333	ALA	0	-0.021	-0.001	5.082	-0.255	-0.175	-0.001	0.000	-0.078	0.000
16	A	334	ILE	0	-0.042	-0.012	2.317	-0.703	-0.596	1.961	-0.398	-1.670	0.001
17	A	335	ALA	0	0.072	0.046	5.866	0.178	0.178	0.000	0.000	0.000	0.000
18	A	336	ILE	0	0.001	-0.011	9.436	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.038	-0.022	11.924	0.046	0.046	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.011	0.017	13.746	0.011	0.011	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.028	0.009	17.243	0.004	0.004	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.932	0.937	20.148	0.200	0.200	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.048	0.029	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.019	0.007	18.992	0.007	0.007	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.850	-0.911	20.909	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.009	-0.006	14.902	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.839	-0.924	20.211	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	346	THR	0	-0.009	-0.010	21.633	0.000	0.000	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.099	-0.051	23.601	0.011	0.011	0.000	0.000	0.000	0.000
30	A	348	THR	0	-0.011	-0.008	23.055	0.008	0.008	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.014	-0.033	25.633	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.912	-0.944	20.606	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	351	SER	0	-0.029	0.038	21.258	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.040	-0.038	21.039	0.008	0.008	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.903	-0.950	18.191	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.038	-0.021	16.264	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	355	ASN	0	-0.019	-0.014	17.046	0.021	0.021	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.019	0.026	17.268	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.029	-0.015	16.442	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.865	0.926	19.022	0.123	0.123	0.000	0.000	0.000	0.000
41	A	359	THR	0	0.026	-0.027	22.432	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.825	0.928	24.766	0.143	0.143	0.000	0.000	0.000	0.000
43	A	361	ILE	0	-0.012	-0.010	26.633	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.037	0.013	30.303	0.001	0.001	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.006	-0.021	33.502	0.003	0.003	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.011	0.018	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.032	-0.008	32.213	0.001	0.001	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.810	-0.889	34.568	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.008	-0.022	27.412	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	368	ASN	0	-0.004	-0.004	33.095	0.001	0.001	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.852	-0.926	33.349	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.086	-0.055	31.602	0.003	0.003	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.002	0.016	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.009	0.002	28.828	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.026	0.025	27.715	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	374	ILE	0	0.008	0.013	31.849	0.002	0.002	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.026	0.002	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.826	0.895	37.968	0.059	0.059	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.041	-0.012	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.044	0.020	43.722	0.001	0.001	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.022	-0.028	46.687	0.001	0.001	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.017	0.013	50.298	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.039	-0.011	45.038	0.000	0.000	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.022	-0.012	46.833	0.002	0.002	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.021	-0.001	39.968	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.786	-0.875	45.303	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.054	-0.049	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.075	-0.055	43.096	0.000	0.000	0.000	0.000	0.000	0.000
69	A	387	GLY	0	0.006	0.016	40.839	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	388	ALA	0	-0.024	0.005	40.784	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	389	ILE	0	-0.020	-0.012	40.025	0.002	0.002	0.000	0.000	0.000	0.000
72	A	390	THR	0	0.040	0.020	44.105	0.000	0.000	0.000	0.000	0.000	0.000
73	A	391	ILE	0	0.004	-0.014	47.875	0.000	0.000	0.000	0.000	0.000	0.000
74	A	392	GLY	0	-0.069	0.011	50.795	0.001	0.001	0.000	0.000	0.000	0.000
75	A	401	GLY	0	0.027	0.004	52.282	0.000	0.000	0.000	0.000	0.000	0.000
76	A	402	SER	0	0.015	-0.013	53.033	0.001	0.001	0.000	0.000	0.000	0.000
77	A	457	GLY	0	-0.033	-0.017	55.372	0.000	0.000	0.000	0.000	0.000	0.000
78	A	458	TYR	0	-0.043	-0.030	54.289	0.001	0.001	0.000	0.000	0.000	0.000
79	A	459	ILE	0	0.012	0.010	58.813	0.000	0.000	0.000	0.000	0.000	0.000
80	A	460	PRO	0	0.004	0.015	58.449	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	461	GLU	-1	-0.809	-0.899	60.012	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	462	ALA	0	-0.014	0.012	62.092	0.000	0.000	0.000	0.000	0.000	0.000
83	A	463	PRO	0	0.007	-0.009	64.962	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	464	ARG	1	0.828	0.890	63.380	0.029	0.029	0.000	0.000	0.000	0.000
85	A	465	ASP	-1	-0.797	-0.888	66.897	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	466	GLY	0	-0.020	-0.003	69.911	0.000	0.000	0.000	0.000	0.000	0.000
87	A	467	GLN	0	-0.070	-0.025	72.316	0.001	0.001	0.000	0.000	0.000	0.000
88	A	468	ALA	0	0.009	0.011	72.301	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	469	TYR	0	-0.038	-0.052	70.193	0.001	0.001	0.000	0.000	0.000	0.000
90	A	470	VAL	0	-0.010	-0.003	72.197	0.000	0.000	0.000	0.000	0.000	0.000
91	A	471	ARG	1	0.900	0.959	63.409	0.023	0.023	0.000	0.000	0.000	0.000
92	A	472	LYS	1	0.868	0.915	70.130	0.017	0.017	0.000	0.000	0.000	0.000
93	A	473	ASP	-1	-0.856	-0.914	69.471	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	474	GLY	0	-0.014	0.001	65.372	0.000	0.000	0.000	0.000	0.000	0.000
95	A	475	GLU	-1	-0.853	-0.941	64.637	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	476	TRP	0	-0.101	-0.050	63.861	0.001	0.001	0.000	0.000	0.000	0.000
97	A	477	VAL	0	-0.002	0.006	68.310	0.000	0.000	0.000	0.000	0.000	0.000
98	A	478	LEU	0	0.045	0.020	71.928	0.000	0.000	0.000	0.000	0.000	0.000
99	A	479	LEU	0	0.026	0.001	74.388	0.000	0.000	0.000	0.000	0.000	0.000
100	A	480	SER	0	0.039	-0.002	77.111	0.000	0.000	0.000	0.000	0.000	0.000
101	A	481	THR	0	-0.025	-0.001	77.304	0.000	0.000	0.000	0.000	0.000	0.000
102	A	482	PHE	0	-0.050	-0.019	75.722	0.000	0.000	0.000	0.000	0.000	0.000
103	A	483	LEU	0	-0.054	-0.001	81.191	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:319:VAL)