FMO DATABASE

FMODB ID: 5297Z

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	OptH
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	-505131.423678
FMO2-HF: Nuclear repulsion	467657.696797
FMO2-HF: Total energy	-37473.726881
FMO2-MP2: Total energy	-37584.333454

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.
-3.554	0.257	3.405	-1.959	-5.255	-0.001

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 : 0.027 / q_NPA : 0.006

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	0.048	0.031	2.514	-2.345	0.569	0.404	-1.198	-2.119	0.000
4	A	322	LYS	1	0.911	0.935	4.970	0.585	0.614	-0.001	-0.006	-0.021	0.000
5	A	323	LYS	1	1.008	0.998	7.686	1.064	1.064	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.031	0.011	10.176	0.057	0.057	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.062	-0.044	11.305	0.083	0.083	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.066	0.038	11.984	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.027	0.037	6.827	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	328	ASN	0	-0.005	-0.028	8.305	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.033	-0.018	2.514	-0.993	-0.236	1.049	-0.386	-1.420	-0.001
12	A	330	ASP	-1	-0.900	-0.942	7.591	-0.428	-0.428	0.000	0.000	0.000	0.000
13	A	331	ASN	0	0.023	0.001	9.879	0.017	0.017	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.025	-0.022	6.580	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	333	ALA	0	-0.010	0.004	5.182	-0.643	-0.571	-0.001	0.000	-0.071	0.000
16	A	334	ILE	0	-0.039	-0.011	2.282	-0.471	-0.432	1.954	-0.369	-1.624	0.000
17	A	335	ALA	0	0.071	0.048	5.728	0.182	0.182	0.000	0.000	0.000	0.000
18	A	336	ILE	0	-0.002	-0.014	9.337	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.045	-0.026	11.822	0.048	0.048	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.027	0.028	13.620	0.031	0.031	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.026	0.004	17.119	0.009	0.009	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.932	0.936	20.000	0.181	0.181	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.035	0.024	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.022	0.004	19.013	0.006	0.006	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.915	-0.956	20.837	-0.195	-0.195	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.002	-0.012	14.980	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.859	-0.933	20.128	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	346	THR	0	-0.013	-0.015	21.587	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.072	-0.030	23.568	0.009	0.009	0.000	0.000	0.000	0.000
30	A	348	THR	0	-0.005	-0.011	23.114	0.011	0.011	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.022	-0.035	25.663	0.000	0.000	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.898	-0.943	20.605	-0.193	-0.193	0.000	0.000	0.000	0.000
33	A	351	SER	0	-0.013	0.046	21.328	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.051	-0.047	21.004	0.018	0.018	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.918	-0.957	18.237	-0.288	-0.288	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.068	-0.036	16.444	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	355	ASN	0	0.012	0.012	17.062	0.051	0.051	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.009	0.025	17.254	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.029	-0.015	16.330	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.875	0.930	18.961	0.199	0.199	0.000	0.000	0.000	0.000
41	A	359	THR	0	0.037	-0.010	22.336	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.917	0.982	24.654	0.193	0.193	0.000	0.000	0.000	0.000
43	A	361	ILE	0	-0.019	-0.009	26.532	0.004	0.004	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.030	0.008	30.195	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.010	-0.023	33.397	0.002	0.002	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.012	0.017	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.034	-0.008	32.084	0.003	0.003	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.891	-0.951	34.499	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.015	-0.030	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	368	ASN	0	0.006	0.010	33.053	0.000	0.000	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.880	-0.954	33.318	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.054	-0.027	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.002	0.013	28.895	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.027	-0.004	28.785	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.030	0.008	27.563	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	374	ILE	0	0.002	0.013	31.911	0.005	0.005	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.026	-0.002	35.562	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.927	0.966	38.029	0.091	0.091	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.039	-0.011	39.988	0.001	0.001	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.042	0.019	43.678	0.000	0.000	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.020	-0.025	46.572	0.002	0.002	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.012	0.004	50.169	0.000	0.000	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.026	-0.005	45.193	0.001	0.001	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.026	-0.013	46.899	0.001	0.001	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.023	-0.001	40.316	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.799	-0.887	45.355	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.060	-0.049	45.526	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.057	-0.040	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	387	GLY	0	0.001	0.013	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	388	ALA	0	-0.020	0.008	40.824	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	389	ILE	0	-0.018	-0.013	40.156	0.001	0.001	0.000	0.000	0.000	0.000
72	A	390	THR	0	0.025	0.013	44.153	0.002	0.002	0.000	0.000	0.000	0.000
73	A	391	ILE	0	0.004	-0.016	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	392	GLY	0	-0.066	0.011	50.849	0.002	0.002	0.000	0.000	0.000	0.000
75	A	401	GLY	0	0.031	0.006	52.333	0.001	0.001	0.000	0.000	0.000	0.000
76	A	402	SER	0	0.013	-0.013	53.294	0.000	0.000	0.000	0.000	0.000	0.000
77	A	457	GLY	0	-0.034	-0.014	55.435	0.001	0.001	0.000	0.000	0.000	0.000
78	A	458	TYR	0	-0.042	-0.027	54.559	0.002	0.002	0.000	0.000	0.000	0.000
79	A	459	ILE	0	0.010	0.008	58.871	0.000	0.000	0.000	0.000	0.000	0.000
80	A	460	PRO	0	-0.003	0.012	58.568	0.000	0.000	0.000	0.000	0.000	0.000
81	A	461	GLU	-1	-0.922	-0.976	60.049	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	462	ALA	0	-0.029	0.002	62.123	0.000	0.000	0.000	0.000	0.000	0.000
83	A	463	PRO	0	0.008	-0.008	64.984	0.000	0.000	0.000	0.000	0.000	0.000
84	A	464	ARG	1	0.954	0.972	61.683	0.027	0.027	0.000	0.000	0.000	0.000
85	A	465	ASP	-1	-0.821	-0.921	66.909	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	466	GLY	0	-0.026	-0.005	69.917	0.001	0.001	0.000	0.000	0.000	0.000
87	A	467	GLN	0	-0.051	-0.014	72.328	0.001	0.001	0.000	0.000	0.000	0.000
88	A	468	ALA	0	0.012	0.013	72.321	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	469	TYR	0	-0.037	-0.028	70.202	0.000	0.000	0.000	0.000	0.000	0.000
90	A	470	VAL	0	-0.001	-0.002	72.240	0.000	0.000	0.000	0.000	0.000	0.000
91	A	471	ARG	1	0.942	0.971	63.039	0.028	0.028	0.000	0.000	0.000	0.000
92	A	472	LYS	1	0.936	0.965	70.168	0.021	0.021	0.000	0.000	0.000	0.000
93	A	473	ASP	-1	-0.909	-0.955	69.498	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	474	GLY	0	-0.031	-0.007	65.419	0.000	0.000	0.000	0.000	0.000	0.000
95	A	475	GLU	-1	-0.927	-0.965	64.678	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	476	TRP	0	-0.073	-0.037	64.134	0.001	0.001	0.000	0.000	0.000	0.000
97	A	477	VAL	0	0.010	0.007	68.342	0.001	0.001	0.000	0.000	0.000	0.000
98	A	478	LEU	0	0.044	0.014	71.957	0.000	0.000	0.000	0.000	0.000	0.000
99	A	479	LEU	0	0.030	0.008	74.413	0.000	0.000	0.000	0.000	0.000	0.000
100	A	480	SER	0	0.027	-0.008	77.141	0.000	0.000	0.000	0.000	0.000	0.000
101	A	481	THR	0	-0.028	-0.003	77.331	0.000	0.000	0.000	0.000	0.000	0.000
102	A	482	PHE	0	-0.048	-0.018	75.897	0.000	0.000	0.000	0.000	0.000	0.000
103	A	483	LEU	0	-0.047	0.002	81.234	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)