FMO DATABASE

FMODB ID: 76V4K

Calculation Name: 2H8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H8E

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG74

Base Structure: X-ray

Registration Date: 2023-09-23

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1025880.534996
FMO2-HF: Nuclear repulsion	976519.665112
FMO2-HF: Total energy	-49360.869884
FMO2-MP2: Total energy	-49501.996763

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.
-2.513	0.798	4.011	-1.99	-5.332	-0.01

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 : -0.031 / q_NPA : -0.030

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	3	THR	0	-0.034	-0.020	3.713	-0.759	0.706	-0.010	-0.557	-0.898	0.002
4	A	4	TYR	0	0.012	-0.003	5.983	0.461	0.461	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.028	-0.013	9.682	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.001	0.003	12.292	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.023	15.378	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.034	-0.017	18.677	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.030	0.007	21.137	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.020	0.004	24.221	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.006	0.019	24.728	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.002	0.001	27.416	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.123	-0.119	29.530	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.132	0.040	29.115	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.054	0.074	30.953	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.888	0.931	33.976	0.122	0.122	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.019	0.011	25.974	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.043	0.028	27.001	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.888	0.938	33.531	0.107	0.107	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.039	0.017	35.635	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.023	0.015	38.929	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.961	0.960	40.862	0.051	0.051	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.039	0.024	41.086	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.966	1.004	36.514	0.066	0.066	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.014	0.000	32.729	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.017	-0.006	33.351	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.006	0.019	29.072	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.043	-0.044	32.398	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.075	0.025	33.700	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.833	-0.906	33.632	-0.127	-0.127	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.001	-0.002	30.185	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.024	-0.023	29.311	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.049	0.029	30.351	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.051	-0.036	23.312	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.805	0.868	25.668	0.143	0.143	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.853	-0.914	25.951	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.057	-0.037	27.143	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.022	0.008	21.029	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.044	0.018	22.504	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.872	0.946	23.892	0.141	0.141	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.037	-0.017	20.278	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.016	0.008	17.347	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.970	0.983	20.253	0.117	0.117	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.049	-0.027	22.843	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.043	-0.006	18.382	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.027	-0.010	18.398	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.002	-0.005	13.935	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.925	-0.970	16.861	-0.141	-0.141	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.013	-0.015	12.761	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.004	0.011	16.547	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	-0.010	10.103	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.047	0.014	13.020	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.053	0.002	7.574	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.069	0.033	7.562	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.013	-0.003	6.722	-0.217	-0.217	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.973	0.999	4.918	2.308	2.308	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.014	-0.016	7.649	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.836	0.925	10.344	0.807	0.807	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.000	12.582	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.810	-0.908	15.834	-0.519	-0.519	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.040	-0.018	18.203	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.037	0.016	19.062	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.030	-0.002	23.850	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.045	0.031	27.221	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.832	-0.915	30.083	-0.150	-0.150	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.983	0.974	31.535	0.124	0.124	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.915	0.979	33.385	0.151	0.151	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.992	0.995	32.650	0.138	0.138	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.826	0.898	28.949	0.185	0.185	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.010	0.001	27.883	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.050	0.000	21.999	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.825	-0.904	22.646	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.023	-0.019	23.366	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.020	22.660	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.032	0.028	18.335	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.922	0.977	20.109	0.175	0.175	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.022	-0.015	22.516	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.020	0.009	18.518	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.098	0.031	14.942	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.767	-0.826	18.963	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.027	-0.032	21.933	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.018	0.007	15.386	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.040	0.033	18.995	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.866	0.926	19.924	0.167	0.167	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.050	-0.023	20.543	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.033	0.032	20.072	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.039	-0.007	11.344	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.022	-0.022	12.557	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.038	-0.021	15.487	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.890	-0.949	16.506	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.945	-0.967	15.835	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.004	-0.005	15.860	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.064	-0.041	11.886	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.059	-0.025	11.112	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.007	0.007	8.726	0.069	0.069	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.944	-0.963	8.931	-0.870	-0.870	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.028	0.002	10.437	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.952	0.985	12.806	0.657	0.657	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.015	0.005	14.772	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.047	-0.020	17.364	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.962	0.975	19.778	0.222	0.222	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.003	0.009	19.186	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.007	-0.014	23.088	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.038	-0.015	25.947	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.006	0.013	25.435	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	LYS	1	1.001	0.988	28.596	0.142	0.142	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.017	-0.011	29.626	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.020	-0.009	26.989	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.850	0.919	20.843	0.334	0.334	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.046	-0.022	19.619	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.763	-0.837	16.490	-0.433	-0.433	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.000	-0.007	13.645	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.017	-0.004	8.089	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.002	0.001	8.509	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.024	-0.020	2.387	-0.824	-0.302	1.303	-0.423	-1.402	0.000
116	A	116	GLU	-1	-0.786	-0.892	4.671	-0.008	0.322	-0.001	-0.030	-0.299	0.000
117	A	117	MET	0	-0.061	-0.036	2.674	-3.977	-3.052	2.719	-0.998	-2.646	-0.012
118	A	118	GLY	0	0.032	0.006	3.884	0.457	0.526	0.000	0.018	-0.087	0.000
119	A	119	ASN	0	-0.038	-0.017	4.994	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.970	-0.966	5.769	-0.468	-0.468	0.000	0.000	0.000	0.000

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