FMO DATABASE

FMODB ID: V5231

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

Total energy (hartree)

FMO2-HF: Electronic energy	-505242.198432
FMO2-HF: Nuclear repulsion	467767.444531
FMO2-HF: Total energy	-37474.7539
FMO2-MP2: Total energy	-37585.342965

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.
-2.761	2.129	2.581	-2.598	-4.875	0.004

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 : 0.064 / q_NPA : 0.037

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	A	321	ILE	0	0.046	0.017	3.110	-2.576	1.288	0.151	-1.930	-2.086	0.002
4	A	322	LYS	1	0.896	0.936	5.276	0.397	0.415	-0.001	-0.002	-0.015	0.000
5	A	323	LYS	1	0.941	0.968	7.429	1.327	1.327	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.018	0.003	10.303	0.089	0.089	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.028	-0.021	11.802	0.065	0.065	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.054	0.047	12.682	0.021	0.021	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.005	0.018	6.936	0.019	0.019	0.000	0.000	0.000	0.000
10	A	328	ASN	0	0.018	-0.009	8.617	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.010	-0.021	2.444	-0.845	-0.182	0.755	-0.286	-1.132	0.001
12	A	330	ASP	-1	-0.840	-0.892	7.583	-0.292	-0.292	0.000	0.000	0.000	0.000
13	A	331	ASN	0	-0.013	-0.022	9.557	0.025	0.025	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.047	-0.034	5.921	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	333	ALA	0	-0.006	0.012	5.233	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	334	ILE	0	-0.039	-0.026	2.436	-0.822	-0.477	1.676	-0.380	-1.642	0.001
17	A	335	ALA	0	0.055	0.040	5.674	0.161	0.161	0.000	0.000	0.000	0.000
18	A	336	ILE	0	0.023	0.003	9.483	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.037	-0.021	12.045	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.016	0.009	13.779	0.017	0.017	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.035	0.010	17.246	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.919	0.943	20.461	0.175	0.175	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.054	0.037	23.945	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.032	-0.007	18.857	0.007	0.007	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.847	-0.910	21.194	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.010	-0.004	15.036	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.842	-0.925	20.311	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	346	THR	0	-0.009	-0.008	22.106	0.001	0.001	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.081	-0.047	23.624	0.006	0.006	0.000	0.000	0.000	0.000
30	A	348	THR	0	-0.017	-0.013	23.035	0.009	0.009	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.017	-0.033	25.608	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.906	-0.936	20.467	0.017	0.017	0.000	0.000	0.000	0.000
33	A	351	SER	0	-0.040	0.023	21.177	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.041	-0.026	21.203	0.006	0.006	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.902	-0.950	18.274	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.037	-0.021	16.051	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	355	ASN	0	-0.002	-0.007	17.189	0.017	0.017	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.001	0.018	17.427	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.035	-0.022	16.327	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.862	0.925	18.891	0.098	0.098	0.000	0.000	0.000	0.000
41	A	359	THR	0	0.033	-0.026	22.438	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.832	0.927	24.853	0.117	0.117	0.000	0.000	0.000	0.000
43	A	361	ILE	0	0.002	0.002	26.702	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.025	0.003	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.015	-0.020	33.902	0.003	0.003	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.040	0.032	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.060	-0.023	32.434	0.001	0.001	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.815	-0.895	34.553	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.023	-0.028	27.575	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	368	ASN	0	-0.001	-0.009	33.318	0.000	0.000	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.836	-0.903	33.522	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.079	-0.053	31.795	0.004	0.004	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.000	0.010	29.159	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.010	0.005	28.956	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.030	0.013	28.090	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	374	ILE	0	0.012	0.009	31.838	0.002	0.002	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.018	0.004	35.587	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.831	0.898	38.039	0.046	0.046	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.023	0.000	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.030	0.006	43.562	0.001	0.001	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.023	-0.019	46.818	0.001	0.001	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.010	0.017	50.561	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.051	-0.024	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.025	-0.011	47.125	0.002	0.002	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.043	0.009	40.211	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.809	-0.878	45.459	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.050	-0.039	45.397	0.000	0.000	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.052	-0.045	43.362	0.000	0.000	0.000	0.000	0.000	0.000
69	A	387	GLY	0	-0.008	0.000	40.940	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	388	ALA	0	-0.043	-0.007	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	389	ILE	0	-0.001	-0.005	39.910	0.002	0.002	0.000	0.000	0.000	0.000
72	A	390	THR	0	0.026	0.007	44.162	0.000	0.000	0.000	0.000	0.000	0.000
73	A	391	ILE	0	0.045	0.016	47.912	0.000	0.000	0.000	0.000	0.000	0.000
74	A	392	GLY	0	-0.020	0.022	50.751	0.001	0.001	0.000	0.000	0.000	0.000
75	A	401	GLY	0	-0.015	-0.009	52.182	0.000	0.000	0.000	0.000	0.000	0.000
76	A	402	SER	0	-0.001	-0.019	53.107	0.001	0.001	0.000	0.000	0.000	0.000
77	A	457	GLY	0	-0.031	-0.020	55.491	0.000	0.000	0.000	0.000	0.000	0.000
78	A	458	TYR	0	-0.051	-0.029	54.177	0.001	0.001	0.000	0.000	0.000	0.000
79	A	459	ILE	0	0.013	0.011	58.950	0.000	0.000	0.000	0.000	0.000	0.000
80	A	460	PRO	0	0.008	0.015	58.841	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	461	GLU	-1	-0.772	-0.880	60.287	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	462	ALA	0	-0.017	0.003	62.261	0.001	0.001	0.000	0.000	0.000	0.000
83	A	463	PRO	0	-0.011	-0.010	65.019	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	464	ARG	1	0.822	0.888	63.980	0.022	0.022	0.000	0.000	0.000	0.000
85	A	465	ASP	-1	-0.799	-0.883	67.053	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	466	GLY	0	-0.013	-0.001	70.122	0.000	0.000	0.000	0.000	0.000	0.000
87	A	467	GLN	0	-0.063	-0.020	72.577	0.001	0.001	0.000	0.000	0.000	0.000
88	A	468	ALA	0	0.014	0.012	72.736	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	469	TYR	0	-0.045	-0.057	70.531	0.001	0.001	0.000	0.000	0.000	0.000
90	A	470	VAL	0	-0.013	-0.008	72.146	0.000	0.000	0.000	0.000	0.000	0.000
91	A	471	ARG	1	0.825	0.918	63.448	0.017	0.017	0.000	0.000	0.000	0.000
92	A	472	LYS	1	0.820	0.887	69.929	0.012	0.012	0.000	0.000	0.000	0.000
93	A	473	ASP	-1	-0.828	-0.896	69.646	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	474	GLY	0	0.021	0.018	65.784	0.000	0.000	0.000	0.000	0.000	0.000
95	A	475	GLU	-1	-0.821	-0.911	64.133	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	476	TRP	0	-0.065	-0.034	64.106	0.001	0.001	0.000	0.000	0.000	0.000
97	A	477	VAL	0	-0.008	-0.006	68.431	0.000	0.000	0.000	0.000	0.000	0.000
98	A	478	LEU	0	0.049	0.032	72.085	0.000	0.000	0.000	0.000	0.000	0.000
99	A	479	LEU	0	0.027	0.005	74.552	0.000	0.000	0.000	0.000	0.000	0.000
100	A	480	SER	0	0.034	-0.006	77.057	0.000	0.000	0.000	0.000	0.000	0.000
101	A	481	THR	0	-0.053	-0.031	76.874	0.000	0.000	0.000	0.000	0.000	0.000
102	A	482	PHE	0	-0.050	-0.021	75.777	0.000	0.000	0.000	0.000	0.000	0.000
103	A	483	LEU	0	-0.048	0.002	81.202	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)