FMO DATABASE

FMODB ID: 85VJY

Calculation Name: 1H2V-Z-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H2V

Chain ID: Z

ChEMBL ID:

UniProt ID: Q09161

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-690807.740862
FMO2-HF: Nuclear repulsion	652355.952845
FMO2-HF: Total energy	-38451.788017
FMO2-MP2: Total energy	-38560.90444

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(Z:33:GLU)

Summations of interaction energy for fragment #1(Z:33:GLU)

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.
-219.957	-222.345	29.501	-15.039	-12.072	0.169

Interaction energy analysis for fragmet #1(Z:33:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.782 / q_NPA : -0.877

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	Z	35	LEU	0	0.025	-0.001	3.218	-10.546	-7.641	0.065	-1.438	-1.532	0.010
4	Z	36	LEU	0	0.055	0.022	2.693	-5.502	-4.104	0.444	-0.535	-1.306	0.000
5	Z	37	LYS	1	0.841	0.907	1.784	-154.300	-160.991	28.992	-13.066	-9.234	0.159
6	Z	38	LYS	1	0.849	0.924	6.208	-39.552	-39.552	0.000	0.000	0.000	0.000
7	Z	39	SER	0	-0.017	-0.013	8.000	-3.445	-3.445	0.000	0.000	0.000	0.000
8	Z	40	CYS	0	0.046	0.033	9.741	0.606	0.606	0.000	0.000	0.000	0.000
9	Z	41	THR	0	-0.007	0.004	11.594	-1.980	-1.980	0.000	0.000	0.000	0.000
10	Z	42	LEU	0	-0.029	-0.011	11.228	1.940	1.940	0.000	0.000	0.000	0.000
11	Z	43	TYR	0	-0.033	0.000	12.576	-1.272	-1.272	0.000	0.000	0.000	0.000
12	Z	44	VAL	0	0.034	-0.005	14.139	0.523	0.523	0.000	0.000	0.000	0.000
13	Z	45	GLY	0	0.030	0.009	17.205	-0.564	-0.564	0.000	0.000	0.000	0.000
14	Z	46	ASN	0	-0.074	-0.051	18.881	-0.369	-0.369	0.000	0.000	0.000	0.000
15	Z	47	LEU	0	0.033	0.037	21.674	-0.404	-0.404	0.000	0.000	0.000	0.000
16	Z	48	SER	0	-0.017	-0.043	24.155	-0.085	-0.085	0.000	0.000	0.000	0.000
17	Z	49	PHE	0	-0.029	-0.039	26.462	0.083	0.083	0.000	0.000	0.000	0.000
18	Z	50	TYR	0	-0.024	-0.014	29.362	-0.183	-0.183	0.000	0.000	0.000	0.000
19	Z	51	THR	0	-0.040	-0.008	25.825	-0.030	-0.030	0.000	0.000	0.000	0.000
20	Z	52	THR	0	-0.046	-0.051	28.365	0.126	0.126	0.000	0.000	0.000	0.000
21	Z	53	GLU	-1	-0.850	-0.949	25.883	11.251	11.251	0.000	0.000	0.000	0.000
22	Z	54	GLU	-1	-0.833	-0.901	27.008	9.862	9.862	0.000	0.000	0.000	0.000
23	Z	55	GLN	0	-0.004	0.002	28.515	0.330	0.330	0.000	0.000	0.000	0.000
24	Z	56	ILE	0	-0.001	-0.013	22.303	0.240	0.240	0.000	0.000	0.000	0.000
25	Z	57	TYR	0	0.025	0.013	24.333	0.476	0.476	0.000	0.000	0.000	0.000
26	Z	58	GLU	-1	-0.834	-0.873	26.120	10.270	10.270	0.000	0.000	0.000	0.000
27	Z	59	LEU	0	-0.035	-0.027	23.744	0.099	0.099	0.000	0.000	0.000	0.000
28	Z	60	PHE	0	0.017	-0.017	17.956	0.327	0.327	0.000	0.000	0.000	0.000
29	Z	61	SER	0	0.009	-0.006	22.316	0.503	0.503	0.000	0.000	0.000	0.000
30	Z	62	LYS	1	0.753	0.878	24.847	-10.858	-10.858	0.000	0.000	0.000	0.000
31	Z	63	SER	0	-0.060	-0.029	19.524	-0.110	-0.110	0.000	0.000	0.000	0.000
32	Z	64	GLY	0	0.019	0.004	21.578	0.544	0.544	0.000	0.000	0.000	0.000
33	Z	65	ASP	-1	-0.902	-0.941	22.854	11.857	11.857	0.000	0.000	0.000	0.000
34	Z	66	ILE	0	-0.032	-0.025	21.167	0.728	0.728	0.000	0.000	0.000	0.000
35	Z	67	LYS	1	0.784	0.875	18.674	-15.570	-15.570	0.000	0.000	0.000	0.000
36	Z	68	LYS	1	0.931	0.958	20.847	-13.080	-13.080	0.000	0.000	0.000	0.000
37	Z	69	ILE	0	0.044	0.030	20.431	0.765	0.765	0.000	0.000	0.000	0.000
38	Z	70	ILE	0	-0.068	-0.023	19.565	-0.503	-0.503	0.000	0.000	0.000	0.000
39	Z	71	MET	0	0.041	0.025	20.987	0.673	0.673	0.000	0.000	0.000	0.000
40	Z	72	GLY	0	0.023	0.012	22.289	-0.015	-0.015	0.000	0.000	0.000	0.000
41	Z	73	LEU	0	-0.052	-0.039	22.929	-0.458	-0.458	0.000	0.000	0.000	0.000
42	Z	74	ASP	-1	-0.825	-0.896	25.156	9.741	9.741	0.000	0.000	0.000	0.000
43	Z	75	LYS	1	0.966	0.966	25.363	-10.558	-10.558	0.000	0.000	0.000	0.000
44	Z	76	MET	0	-0.061	-0.041	27.552	-0.095	-0.095	0.000	0.000	0.000	0.000
45	Z	77	LYS	1	0.907	0.944	31.353	-9.063	-9.063	0.000	0.000	0.000	0.000
46	Z	78	LYS	1	0.940	0.983	29.192	-9.411	-9.411	0.000	0.000	0.000	0.000
47	Z	79	THR	0	0.045	0.015	30.334	-0.111	-0.111	0.000	0.000	0.000	0.000
48	Z	80	ALA	0	0.035	0.011	27.073	0.210	0.210	0.000	0.000	0.000	0.000
49	Z	81	CYS	0	-0.053	-0.018	23.868	-0.074	-0.074	0.000	0.000	0.000	0.000
50	Z	82	GLY	0	0.044	0.029	24.042	0.178	0.178	0.000	0.000	0.000	0.000
51	Z	83	PHE	0	-0.049	-0.028	18.787	0.440	0.440	0.000	0.000	0.000	0.000
52	Z	84	CYS	0	0.003	0.013	19.069	-0.639	-0.639	0.000	0.000	0.000	0.000
53	Z	85	PHE	0	-0.058	-0.011	13.886	0.862	0.862	0.000	0.000	0.000	0.000
54	Z	86	VAL	0	0.038	0.015	16.372	-0.842	-0.842	0.000	0.000	0.000	0.000
55	Z	87	GLU	-1	-0.851	-0.892	15.963	17.140	17.140	0.000	0.000	0.000	0.000
56	Z	88	TYR	0	0.034	0.011	16.273	-0.508	-0.508	0.000	0.000	0.000	0.000
57	Z	89	TYR	0	0.010	-0.002	17.476	0.598	0.598	0.000	0.000	0.000	0.000
58	Z	90	SER	0	-0.046	-0.052	17.577	0.664	0.664	0.000	0.000	0.000	0.000
59	Z	91	ARG	1	0.831	0.889	8.095	-29.981	-29.981	0.000	0.000	0.000	0.000
60	Z	92	ALA	0	0.011	-0.006	14.678	0.676	0.676	0.000	0.000	0.000	0.000
61	Z	93	ASP	-1	-0.786	-0.854	17.038	15.310	15.310	0.000	0.000	0.000	0.000
62	Z	94	ALA	0	0.012	0.011	13.637	-0.127	-0.127	0.000	0.000	0.000	0.000
63	Z	95	GLU	-1	-0.872	-0.930	11.964	26.569	26.569	0.000	0.000	0.000	0.000
64	Z	96	ASN	0	0.034	0.022	14.532	0.338	0.338	0.000	0.000	0.000	0.000
65	Z	97	ALA	0	0.028	0.037	16.564	-0.614	-0.614	0.000	0.000	0.000	0.000
66	Z	98	MET	0	-0.047	0.002	10.467	-0.603	-0.603	0.000	0.000	0.000	0.000
67	Z	99	ARG	1	0.779	0.878	14.053	-20.506	-20.506	0.000	0.000	0.000	0.000
68	Z	100	TYR	0	-0.007	-0.020	16.990	-0.310	-0.310	0.000	0.000	0.000	0.000
69	Z	101	ILE	0	0.021	0.040	19.341	-0.651	-0.651	0.000	0.000	0.000	0.000
70	Z	102	ASN	0	0.016	0.021	14.362	-1.240	-1.240	0.000	0.000	0.000	0.000
71	Z	103	GLY	0	-0.003	0.004	18.226	-0.170	-0.170	0.000	0.000	0.000	0.000
72	Z	104	THR	0	-0.051	-0.030	20.470	-0.856	-0.856	0.000	0.000	0.000	0.000
73	Z	105	ARG	1	0.829	0.878	23.729	-10.226	-10.226	0.000	0.000	0.000	0.000
74	Z	106	LEU	0	0.028	0.022	24.528	-0.029	-0.029	0.000	0.000	0.000	0.000
75	Z	107	ASP	-1	-0.838	-0.879	27.270	9.615	9.615	0.000	0.000	0.000	0.000
76	Z	108	ASP	-1	-0.862	-0.922	30.292	9.603	9.603	0.000	0.000	0.000	0.000
77	Z	109	ARG	1	0.862	0.935	25.654	-11.049	-11.049	0.000	0.000	0.000	0.000
78	Z	110	ILE	0	-0.018	-0.004	21.859	0.121	0.121	0.000	0.000	0.000	0.000
79	Z	111	ILE	0	-0.011	0.013	20.512	0.196	0.196	0.000	0.000	0.000	0.000
80	Z	112	ARG	1	0.957	0.974	16.270	-15.612	-15.612	0.000	0.000	0.000	0.000
81	Z	113	THR	0	0.021	-0.012	14.338	-0.570	-0.570	0.000	0.000	0.000	0.000
82	Z	114	ASP	-1	-0.909	-0.954	10.137	23.483	23.483	0.000	0.000	0.000	0.000
83	Z	115	TRP	0	0.014	-0.004	6.854	-0.123	-0.123	0.000	0.000	0.000	0.000
84	Z	116	ASP	-1	-0.745	-0.855	8.390	21.830	21.830	0.000	0.000	0.000	0.000
85	Z	117	ALA	0	-0.058	-0.022	6.695	0.501	0.501	0.000	0.000	0.000	0.000
86	Z	118	GLY	0	0.033	0.026	8.278	-0.262	-0.262	0.000	0.000	0.000	0.000
87	Z	119	PHE	0	0.021	0.020	12.018	-0.020	-0.020	0.000	0.000	0.000	0.000
88	Z	120	LYS	1	0.930	0.961	11.202	-19.406	-19.406	0.000	0.000	0.000	0.000
89	Z	121	GLU	-1	-0.813	-0.901	16.448	11.827	11.827	0.000	0.000	0.000	0.000
90	Z	122	GLY	0	-0.013	-0.001	19.418	0.206	0.206	0.000	0.000	0.000	0.000
91	Z	123	ARG	1	0.707	0.813	11.984	-19.219	-19.219	0.000	0.000	0.000	0.000
92	Z	124	GLN	0	0.024	0.033	18.188	0.433	0.433	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Z:33:GLU)