FMO DATABASE

FMODB ID: QV19Y

Calculation Name: 2HH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HH6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5V7

Base Structure: X-ray

Registration Date: 2023-09-21

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-848683.587945
FMO2-HF: Nuclear repulsion	802440.558219
FMO2-HF: Total energy	-46243.029726
FMO2-MP2: Total energy	-46374.345057

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:1:MET)

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

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.
-14.314	-7.181	4.789	-5.454	-6.467	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.036

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	3	PHE	0	-0.008	-0.004	3.795	-1.782	0.500	-0.015	-1.006	-1.261	0.007
4	A	4	ILE	0	0.052	0.017	3.194	-0.573	0.544	0.042	-0.273	-0.885	0.000
5	A	5	GLU	-1	-0.882	-0.947	2.146	-16.485	-12.881	4.763	-4.163	-4.203	-0.045
6	A	6	LYS	1	0.969	0.987	4.888	2.071	2.201	-0.001	-0.012	-0.118	0.000
7	A	7	MET	0	-0.050	-0.025	7.785	0.479	0.479	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.018	0.006	5.963	0.348	0.348	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.025	0.019	8.942	0.276	0.276	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	0.020	10.848	0.264	0.264	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.034	-0.016	11.427	0.166	0.166	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.037	-0.034	11.345	0.214	0.214	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.835	-0.908	14.819	-0.792	-0.792	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.877	0.947	16.806	0.506	0.506	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.928	0.958	15.730	0.758	0.758	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.873	-0.943	18.375	-0.600	-0.600	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.084	0.039	20.886	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.944	0.974	22.491	0.368	0.368	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.024	-0.012	23.763	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.005	0.004	24.739	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.866	-0.934	26.844	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.089	-0.045	28.390	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.800	0.865	28.344	0.271	0.271	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.058	0.032	31.397	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.826	0.912	32.873	0.181	0.181	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	-0.008	34.345	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.001	0.031	35.586	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.063	0.036	38.269	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.957	0.978	40.609	0.119	0.119	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.893	-0.968	41.278	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.065	0.014	38.874	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.037	0.026	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.079	-0.053	36.919	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.056	0.024	38.603	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.024	0.026	28.934	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.875	0.938	33.970	0.159	0.159	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.062	-0.033	35.054	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.064	0.026	33.630	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.059	-0.035	28.949	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.898	0.950	31.954	0.163	0.163	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.011	0.016	34.019	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.036	0.030	30.373	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.096	-0.034	26.833	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.027	-0.009	30.465	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.017	-0.028	30.838	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.011	31.900	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.037	0.034	29.944	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.005	25.372	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.042	-0.030	23.331	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.899	-0.952	18.913	-0.480	-0.480	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.020	0.002	17.233	0.073	0.073	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.011	-0.002	18.463	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.867	-0.942	20.137	-0.326	-0.326	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.036	-0.028	22.867	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.902	0.949	19.114	0.569	0.569	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.899	0.952	23.709	0.315	0.315	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.016	0.019	25.815	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.011	-0.021	27.329	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.004	0.005	27.470	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.072	0.043	28.530	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.032	-0.017	31.331	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.084	-0.045	29.091	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.826	-0.896	31.440	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.019	0.000	34.007	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.035	-0.048	36.073	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.843	-0.904	33.315	-0.214	-0.214	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.897	-0.934	37.635	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.028	0.007	40.104	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.065	-0.053	40.457	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.032	-0.007	41.345	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.951	-0.966	43.190	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.073	-0.025	45.648	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.939	0.985	45.216	0.111	0.111	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.937	0.980	45.759	0.092	0.092	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.043	0.010	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.015	-0.011	43.540	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.895	-0.937	45.782	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.076	-0.028	40.866	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.045	-0.033	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.034	0.031	42.556	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.953	-1.004	45.081	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.893	-0.934	44.658	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.002	-0.019	39.704	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.004	-0.002	39.810	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.061	0.044	39.755	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.014	-0.002	36.708	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.076	-0.051	35.703	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.870	-0.930	35.460	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.854	-0.921	36.674	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.091	-0.026	32.676	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.051	-0.041	29.066	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.817	0.918	32.399	0.133	0.133	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.935	-0.957	31.420	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.059	-0.037	26.839	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.909	0.974	22.931	0.316	0.316	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.079	0.043	27.461	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.010	-0.022	22.667	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.034	0.005	28.801	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.833	-0.909	29.678	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.888	0.943	22.613	0.282	0.282	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.034	27.869	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.975	0.994	30.790	0.128	0.128	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.012	0.007	28.007	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.952	0.986	27.766	0.139	0.139	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.014	-0.001	29.896	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.020	33.484	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.923	-0.961	28.611	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.106	-0.051	31.704	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.010	0.006	32.707	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.069	0.046	35.097	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.809	0.879	35.013	0.052	0.052	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.938	-0.945	37.992	-0.023	-0.023	0.000	0.000	0.000	0.000

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