FMO DATABASE

FMODB ID: N9G3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-693227.892309
FMO2-HF: Nuclear repulsion	654775.878068
FMO2-HF: Total energy	-38452.014241
FMO2-MP2: Total energy	-38561.177738

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.
-230.028	-232.038	31.043	-15.357	-13.677	0.17

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 : -0.768 / q_NPA : -0.872

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	0.035	0.015	2.931	-11.034	-7.957	0.216	-1.477	-1.816	0.009
4	Z	36	LEU	0	0.059	0.033	2.604	-9.304	-6.891	1.700	-1.413	-2.701	0.009
5	Z	37	LYS	1	0.842	0.918	1.764	-156.962	-164.462	29.127	-12.467	-9.160	0.152
6	Z	38	LYS	1	0.839	0.906	5.948	-40.577	-40.577	0.000	0.000	0.000	0.000
7	Z	39	SER	0	-0.009	-0.002	7.824	-3.997	-3.997	0.000	0.000	0.000	0.000
8	Z	40	CYS	0	0.040	0.031	9.662	0.554	0.554	0.000	0.000	0.000	0.000
9	Z	41	THR	0	-0.017	-0.003	11.568	-2.056	-2.056	0.000	0.000	0.000	0.000
10	Z	42	LEU	0	-0.013	-0.008	10.974	2.252	2.252	0.000	0.000	0.000	0.000
11	Z	43	TYR	0	-0.027	-0.006	12.132	-1.340	-1.340	0.000	0.000	0.000	0.000
12	Z	44	VAL	0	0.042	0.008	13.664	0.522	0.522	0.000	0.000	0.000	0.000
13	Z	45	GLY	0	0.018	0.002	16.976	-0.524	-0.524	0.000	0.000	0.000	0.000
14	Z	46	ASN	0	-0.047	-0.023	18.795	-0.311	-0.311	0.000	0.000	0.000	0.000
15	Z	47	LEU	0	0.048	0.043	21.581	-0.410	-0.410	0.000	0.000	0.000	0.000
16	Z	48	SER	0	-0.026	-0.053	24.095	-0.049	-0.049	0.000	0.000	0.000	0.000
17	Z	49	PHE	0	-0.062	-0.043	26.080	0.134	0.134	0.000	0.000	0.000	0.000
18	Z	50	TYR	0	-0.010	-0.004	29.032	-0.239	-0.239	0.000	0.000	0.000	0.000
19	Z	51	THR	0	-0.011	0.003	25.411	0.002	0.002	0.000	0.000	0.000	0.000
20	Z	52	THR	0	-0.030	-0.040	27.562	0.164	0.164	0.000	0.000	0.000	0.000
21	Z	53	GLU	-1	-0.828	-0.944	25.184	11.632	11.632	0.000	0.000	0.000	0.000
22	Z	54	GLU	-1	-0.826	-0.902	26.674	10.046	10.046	0.000	0.000	0.000	0.000
23	Z	55	GLN	0	-0.039	-0.011	28.275	0.234	0.234	0.000	0.000	0.000	0.000
24	Z	56	ILE	0	-0.001	0.000	21.951	0.227	0.227	0.000	0.000	0.000	0.000
25	Z	57	TYR	0	0.027	-0.001	24.293	0.422	0.422	0.000	0.000	0.000	0.000
26	Z	58	GLU	-1	-0.820	-0.869	25.767	10.431	10.431	0.000	0.000	0.000	0.000
27	Z	59	LEU	0	-0.028	-0.009	23.535	0.031	0.031	0.000	0.000	0.000	0.000
28	Z	60	PHE	0	0.019	-0.019	17.713	0.347	0.347	0.000	0.000	0.000	0.000
29	Z	61	SER	0	-0.015	-0.024	21.939	0.558	0.558	0.000	0.000	0.000	0.000
30	Z	62	LYS	1	0.743	0.869	24.299	-10.898	-10.898	0.000	0.000	0.000	0.000
31	Z	63	SER	0	-0.053	-0.032	19.053	-0.147	-0.147	0.000	0.000	0.000	0.000
32	Z	64	GLY	0	0.036	0.007	21.164	0.512	0.512	0.000	0.000	0.000	0.000
33	Z	65	ASP	-1	-0.905	-0.949	22.462	12.181	12.181	0.000	0.000	0.000	0.000
34	Z	66	ILE	0	-0.029	-0.016	20.865	0.731	0.731	0.000	0.000	0.000	0.000
35	Z	67	LYS	1	0.777	0.870	18.243	-15.814	-15.814	0.000	0.000	0.000	0.000
36	Z	68	LYS	1	0.917	0.955	20.207	-13.351	-13.351	0.000	0.000	0.000	0.000
37	Z	69	ILE	0	0.026	0.028	20.267	0.769	0.769	0.000	0.000	0.000	0.000
38	Z	70	ILE	0	-0.053	-0.029	18.518	-0.409	-0.409	0.000	0.000	0.000	0.000
39	Z	71	MET	0	0.027	0.026	20.310	0.640	0.640	0.000	0.000	0.000	0.000
40	Z	72	GLY	0	0.018	0.017	21.297	0.038	0.038	0.000	0.000	0.000	0.000
41	Z	73	LEU	0	-0.028	-0.034	21.945	-0.470	-0.470	0.000	0.000	0.000	0.000
42	Z	74	ASP	-1	-0.808	-0.879	24.446	9.775	9.775	0.000	0.000	0.000	0.000
43	Z	75	LYS	1	1.017	0.993	24.524	-10.887	-10.887	0.000	0.000	0.000	0.000
44	Z	76	MET	0	-0.033	-0.009	26.912	-0.088	-0.088	0.000	0.000	0.000	0.000
45	Z	77	LYS	1	0.895	0.922	30.762	-9.141	-9.141	0.000	0.000	0.000	0.000
46	Z	78	LYS	1	0.834	0.916	28.212	-9.636	-9.636	0.000	0.000	0.000	0.000
47	Z	79	THR	0	0.063	0.036	29.577	-0.005	-0.005	0.000	0.000	0.000	0.000
48	Z	80	ALA	0	0.042	0.018	26.467	0.235	0.235	0.000	0.000	0.000	0.000
49	Z	81	CYS	0	-0.074	-0.029	23.290	-0.089	-0.089	0.000	0.000	0.000	0.000
50	Z	82	GLY	0	0.060	0.032	23.648	0.173	0.173	0.000	0.000	0.000	0.000
51	Z	83	PHE	0	-0.069	-0.031	17.870	0.414	0.414	0.000	0.000	0.000	0.000
52	Z	84	CYS	0	-0.012	0.005	18.791	-0.638	-0.638	0.000	0.000	0.000	0.000
53	Z	85	PHE	0	-0.029	-0.010	13.005	0.928	0.928	0.000	0.000	0.000	0.000
54	Z	86	VAL	0	0.031	0.016	16.171	-0.955	-0.955	0.000	0.000	0.000	0.000
55	Z	87	GLU	-1	-0.843	-0.896	15.680	17.595	17.595	0.000	0.000	0.000	0.000
56	Z	88	TYR	0	0.006	-0.001	16.150	-0.580	-0.580	0.000	0.000	0.000	0.000
57	Z	89	TYR	0	0.008	-0.006	17.705	0.564	0.564	0.000	0.000	0.000	0.000
58	Z	90	SER	0	-0.057	-0.052	17.428	0.460	0.460	0.000	0.000	0.000	0.000
59	Z	91	ARG	1	0.807	0.865	7.835	-31.091	-31.091	0.000	0.000	0.000	0.000
60	Z	92	ALA	0	0.021	0.005	14.299	0.790	0.790	0.000	0.000	0.000	0.000
61	Z	93	ASP	-1	-0.769	-0.842	16.624	15.801	15.801	0.000	0.000	0.000	0.000
62	Z	94	ALA	0	0.030	0.029	13.356	-0.244	-0.244	0.000	0.000	0.000	0.000
63	Z	95	GLU	-1	-0.866	-0.921	11.554	27.411	27.411	0.000	0.000	0.000	0.000
64	Z	96	ASN	0	0.023	0.016	14.057	0.386	0.386	0.000	0.000	0.000	0.000
65	Z	97	ALA	0	0.022	0.026	16.244	-0.605	-0.605	0.000	0.000	0.000	0.000
66	Z	98	MET	0	-0.055	-0.017	10.273	-0.683	-0.683	0.000	0.000	0.000	0.000
67	Z	99	ARG	1	0.788	0.886	14.123	-20.755	-20.755	0.000	0.000	0.000	0.000
68	Z	100	TYR	0	-0.011	-0.013	17.229	-0.347	-0.347	0.000	0.000	0.000	0.000
69	Z	101	ILE	0	0.017	0.028	19.107	-0.730	-0.730	0.000	0.000	0.000	0.000
70	Z	102	ASN	0	0.032	0.024	14.225	-1.354	-1.354	0.000	0.000	0.000	0.000
71	Z	103	GLY	0	-0.020	0.002	18.178	-0.228	-0.228	0.000	0.000	0.000	0.000
72	Z	104	THR	0	-0.051	-0.029	20.737	-0.882	-0.882	0.000	0.000	0.000	0.000
73	Z	105	ARG	1	0.817	0.882	23.709	-10.358	-10.358	0.000	0.000	0.000	0.000
74	Z	106	LEU	0	0.016	0.007	24.676	-0.077	-0.077	0.000	0.000	0.000	0.000
75	Z	107	ASP	-1	-0.811	-0.870	27.040	9.661	9.661	0.000	0.000	0.000	0.000
76	Z	108	ASP	-1	-0.841	-0.912	30.077	9.691	9.691	0.000	0.000	0.000	0.000
77	Z	109	ARG	1	0.840	0.920	25.255	-11.074	-11.074	0.000	0.000	0.000	0.000
78	Z	110	ILE	0	-0.002	-0.002	22.277	0.103	0.103	0.000	0.000	0.000	0.000
79	Z	111	ILE	0	-0.015	0.018	20.556	0.269	0.269	0.000	0.000	0.000	0.000
80	Z	112	ARG	1	0.928	0.960	15.279	-16.633	-16.633	0.000	0.000	0.000	0.000
81	Z	113	THR	0	0.008	-0.007	14.313	-0.605	-0.605	0.000	0.000	0.000	0.000
82	Z	114	ASP	-1	-0.891	-0.953	10.373	22.706	22.706	0.000	0.000	0.000	0.000
83	Z	115	TRP	0	0.019	-0.001	6.596	0.271	0.271	0.000	0.000	0.000	0.000
84	Z	116	ASP	-1	-0.760	-0.854	8.015	22.658	22.658	0.000	0.000	0.000	0.000
85	Z	117	ALA	0	-0.048	-0.025	5.858	0.798	0.798	0.000	0.000	0.000	0.000
86	Z	118	GLY	0	0.029	0.029	7.500	-0.255	-0.255	0.000	0.000	0.000	0.000
87	Z	119	PHE	0	0.024	0.020	11.336	-0.055	-0.055	0.000	0.000	0.000	0.000
88	Z	120	LYS	1	0.920	0.954	10.614	-20.155	-20.155	0.000	0.000	0.000	0.000
89	Z	121	GLU	-1	-0.785	-0.885	15.763	12.279	12.279	0.000	0.000	0.000	0.000
90	Z	122	GLY	0	-0.012	0.003	18.916	0.175	0.175	0.000	0.000	0.000	0.000
91	Z	123	ARG	1	0.728	0.825	11.305	-19.768	-19.768	0.000	0.000	0.000	0.000
92	Z	124	GLN	0	-0.030	-0.012	17.500	0.212	0.212	0.000	0.000	0.000	0.000

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