FMO DATABASE

FMODB ID: 3Q38L

Calculation Name: 1JHE-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JHE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7C2

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1014376.693076
FMO2-HF: Nuclear repulsion	967043.119765
FMO2-HF: Total energy	-47333.573311
FMO2-MP2: Total energy	-47472.941704

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:74:ACE )

Summations of interaction energy for fragment #1(A:74:ACE )

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.
1.527	2.306	-0.005	-0.49	-0.283	0

Interaction energy analysis for fragmet #1(A:74:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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].
3	A	76	LEU	0	0.014	0.010	3.846	1.033	1.812	-0.005	-0.388	-0.386
4	A	77	PRO	0	0.007	0.034	6.650	0.049	0.049	0.000	0.000	0.000
5	A	78	LEU	0	-0.008	0.012	8.682	0.066	0.066	0.000	0.000	0.000
6	A	79	VAL	0	-0.011	-0.012	12.102	0.042	0.042	0.000	0.000	0.000
7	A	80	GLY	0	0.125	0.070	14.289	0.037	0.037	0.000	0.000	0.000
8	A	81	ARG	1	0.895	0.953	17.719	0.057	0.057	0.000	0.000	0.000
9	A	82	VAL	0	0.033	0.018	20.909	0.010	0.010	0.000	0.000	0.000
10	A	83	ALA	0	0.007	0.005	22.871	-0.006	-0.006	0.000	0.000	0.000
11	A	84	ALA	0	-0.030	0.006	26.515	0.002	0.002	0.000	0.000	0.000
12	A	85	GLY	0	0.006	-0.042	27.931	0.002	0.002	0.000	0.000	0.000
13	A	86	GLU	-1	-0.976	-0.972	30.830	-0.039	-0.039	0.000	0.000	0.000
14	A	87	PRO	0	-0.011	-0.007	28.830	-0.004	-0.004	0.000	0.000	0.000
15	A	88	LEU	0	0.038	0.028	24.937	0.004	0.004	0.000	0.000	0.000
16	A	89	PRO	0	0.012	0.005	26.639	-0.001	-0.001	0.000	0.000	0.000
17	A	90	ALA	0	-0.018	-0.036	21.959	-0.007	-0.007	0.000	0.000	0.000
18	A	91	GLN	0	0.004	0.013	21.866	-0.001	-0.001	0.000	0.000	0.000
19	A	92	TRP	0	-0.027	-0.025	16.863	-0.002	-0.002	0.000	0.000	0.000
20	A	93	HIS	0	0.028	0.005	15.104	0.034	0.034	0.000	0.000	0.000
21	A	94	ILE	0	-0.030	-0.003	9.035	-0.032	-0.032	0.000	0.000	0.000
22	A	95	GLU	-1	-0.914	-0.968	12.276	-0.110	-0.110	0.000	0.000	0.000
23	A	96	GLY	0	-0.032	-0.012	10.350	0.010	0.010	0.000	0.000	0.000
24	A	97	HIS	0	-0.057	-0.033	4.861	0.290	0.290	0.000	0.000	0.000
25	A	98	TYR	0	-0.004	-0.001	7.705	0.103	0.103	0.000	0.000	0.000
26	A	99	GLN	0	-0.035	-0.041	4.253	-0.233	-0.233	0.000	-0.102	0.103
27	A	100	VAL	0	-0.010	-0.011	7.814	0.347	0.347	0.000	0.000	0.000
28	A	101	ASP	-1	-0.819	-0.894	8.686	-0.665	-0.665	0.000	0.000	0.000
29	A	102	PRO	0	0.012	-0.004	6.924	0.124	0.124	0.000	0.000	0.000
30	A	103	SER	0	-0.031	-0.046	9.928	0.140	0.140	0.000	0.000	0.000
31	A	104	LEU	0	-0.069	-0.010	12.624	0.062	0.062	0.000	0.000	0.000
32	A	105	PHE	0	-0.038	-0.003	12.731	0.040	0.040	0.000	0.000	0.000
33	A	106	LYS	1	0.974	0.998	15.805	0.106	0.106	0.000	0.000	0.000
34	A	107	PRO	0	-0.076	-0.059	16.925	0.013	0.013	0.000	0.000	0.000
35	A	108	ASN	0	0.082	0.038	11.002	-0.009	-0.009	0.000	0.000	0.000
36	A	109	ALA	0	-0.032	0.001	11.765	0.040	0.040	0.000	0.000	0.000
37	A	110	ASP	-1	-0.841	-0.932	9.864	-0.180	-0.180	0.000	0.000	0.000
38	A	111	PHE	0	-0.066	-0.046	9.631	-0.016	-0.016	0.000	0.000	0.000
39	A	112	LEU	0	-0.017	-0.004	11.273	0.016	0.016	0.000	0.000	0.000
40	A	113	LEU	0	0.021	0.012	13.893	0.035	0.035	0.000	0.000	0.000
41	A	114	ARG	1	0.902	0.952	17.266	0.186	0.186	0.000	0.000	0.000
42	A	115	VAL	0	-0.002	-0.007	19.559	0.021	0.021	0.000	0.000	0.000
43	A	116	SER	0	-0.038	-0.002	22.874	0.002	0.002	0.000	0.000	0.000
44	A	117	GLY	0	0.035	0.009	26.002	0.008	0.008	0.000	0.000	0.000
45	A	118	MET	0	-0.024	-0.019	28.610	-0.007	-0.007	0.000	0.000	0.000
46	A	119	SER	0	0.020	0.019	30.447	0.000	0.000	0.000	0.000	0.000
47	A	120	MET	0	0.013	0.018	27.215	0.006	0.006	0.000	0.000	0.000
48	A	121	LYS	1	0.963	0.970	29.149	0.062	0.062	0.000	0.000	0.000
49	A	122	ASP	-1	-0.883	-0.938	31.191	-0.069	-0.069	0.000	0.000	0.000
50	A	123	ILE	0	-0.070	-0.027	27.382	0.001	0.001	0.000	0.000	0.000
51	A	124	GLY	0	-0.034	-0.017	27.861	-0.008	-0.008	0.000	0.000	0.000
52	A	125	ILE	0	-0.034	-0.014	23.849	-0.013	-0.013	0.000	0.000	0.000
53	A	126	MET	0	-0.051	-0.034	25.582	0.015	0.015	0.000	0.000	0.000
54	A	127	ASP	-1	-0.791	-0.892	25.146	-0.113	-0.113	0.000	0.000	0.000
55	A	128	GLY	0	-0.010	-0.008	23.229	-0.003	-0.003	0.000	0.000	0.000
56	A	129	ASP	-1	-0.788	-0.898	21.392	-0.184	-0.184	0.000	0.000	0.000
57	A	130	LEU	0	-0.022	-0.007	14.920	0.006	0.006	0.000	0.000	0.000
58	A	131	LEU	0	0.001	-0.007	18.118	-0.003	-0.003	0.000	0.000	0.000
59	A	132	ALA	0	0.011	0.000	14.637	-0.017	-0.017	0.000	0.000	0.000
60	A	133	VAL	0	-0.005	-0.009	14.526	0.044	0.044	0.000	0.000	0.000
61	A	134	HIS	0	0.000	0.028	14.105	-0.007	-0.007	0.000	0.000	0.000
62	A	135	LYS	1	0.888	0.919	14.694	0.042	0.042	0.000	0.000	0.000
63	A	136	THR	0	-0.015	-0.013	16.340	0.020	0.020	0.000	0.000	0.000
64	A	137	GLN	0	0.051	0.033	19.659	-0.002	-0.002	0.000	0.000	0.000
65	A	138	ASP	-1	-0.940	-0.973	23.093	-0.009	-0.009	0.000	0.000	0.000
66	A	139	VAL	0	-0.011	0.009	23.066	-0.006	-0.006	0.000	0.000	0.000
67	A	140	ARG	1	0.921	0.952	25.589	0.040	0.040	0.000	0.000	0.000
68	A	141	ASN	0	-0.015	-0.027	28.990	-0.005	-0.005	0.000	0.000	0.000
69	A	142	GLY	0	0.010	0.005	31.420	0.000	0.000	0.000	0.000	0.000
70	A	143	GLN	0	0.008	0.021	24.484	0.000	0.000	0.000	0.000	0.000
71	A	144	VAL	0	0.036	0.025	24.354	0.006	0.006	0.000	0.000	0.000
72	A	145	VAL	0	0.000	-0.008	23.547	-0.006	-0.006	0.000	0.000	0.000
73	A	146	VAL	0	0.038	0.032	20.018	-0.003	-0.003	0.000	0.000	0.000
74	A	147	ALA	0	-0.031	-0.027	23.117	0.007	0.007	0.000	0.000	0.000
75	A	148	ARG	1	0.845	0.920	21.118	0.028	0.028	0.000	0.000	0.000
76	A	149	ILE	0	-0.024	-0.024	26.584	0.005	0.005	0.000	0.000	0.000
77	A	150	ASP	-1	-0.898	-0.941	30.211	-0.027	-0.027	0.000	0.000	0.000
78	A	151	ASP	-1	-0.914	-0.955	27.471	-0.007	-0.007	0.000	0.000	0.000
79	A	152	ALA	0	-0.028	-0.009	26.634	-0.004	-0.004	0.000	0.000	0.000
80	A	153	VAL	0	-0.023	-0.016	22.435	0.000	0.000	0.000	0.000	0.000
81	A	154	THR	0	-0.015	-0.015	25.609	-0.004	-0.004	0.000	0.000	0.000
82	A	155	VAL	0	-0.006	0.004	23.836	-0.002	-0.002	0.000	0.000	0.000
83	A	156	ALA	0	0.026	-0.004	25.803	0.003	0.003	0.000	0.000	0.000
84	A	157	ARG	1	0.812	0.915	27.675	0.069	0.069	0.000	0.000	0.000
85	A	158	LEU	0	0.037	0.029	28.094	0.005	0.005	0.000	0.000	0.000
86	A	159	LYS	1	0.935	0.964	30.705	0.033	0.033	0.000	0.000	0.000
87	A	160	LYS	1	1.001	1.015	32.491	0.017	0.017	0.000	0.000	0.000
88	A	161	GLN	0	-0.030	-0.013	34.919	0.001	0.001	0.000	0.000	0.000
89	A	162	GLY	0	0.019	0.011	38.372	0.001	0.001	0.000	0.000	0.000
90	A	163	ASN	0	-0.029	-0.034	37.338	-0.001	-0.001	0.000	0.000	0.000
91	A	164	LYS	1	1.028	1.032	38.534	0.022	0.022	0.000	0.000	0.000
92	A	165	VAL	0	-0.023	-0.025	31.964	-0.001	-0.001	0.000	0.000	0.000
93	A	166	GLU	-1	-0.936	-0.970	35.304	-0.031	-0.031	0.000	0.000	0.000
94	A	167	LEU	0	-0.012	0.000	29.640	-0.002	-0.002	0.000	0.000	0.000
95	A	168	LEU	0	-0.017	-0.027	32.665	0.001	0.001	0.000	0.000	0.000
96	A	169	PRO	0	0.034	0.019	31.887	-0.005	-0.005	0.000	0.000	0.000
97	A	170	GLU	-1	-0.917	-0.964	30.730	-0.066	-0.066	0.000	0.000	0.000
98	A	171	ASN	0	0.017	-0.008	33.291	0.000	0.000	0.000	0.000	0.000
99	A	172	SER	0	-0.017	-0.013	35.806	0.002	0.002	0.000	0.000	0.000
100	A	173	GLU	-1	-0.936	-0.943	38.047	-0.042	-0.042	0.000	0.000	0.000
101	A	174	PHE	0	-0.043	-0.014	33.822	0.001	0.001	0.000	0.000	0.000
102	A	175	LYS	1	0.962	0.973	37.701	0.034	0.034	0.000	0.000	0.000
103	A	176	PRO	0	-0.011	-0.003	36.205	-0.002	-0.002	0.000	0.000	0.000
104	A	177	ILE	0	0.025	0.021	32.571	0.003	0.003	0.000	0.000	0.000
105	A	178	VAL	0	-0.031	-0.026	35.791	0.000	0.000	0.000	0.000	0.000
106	A	179	VAL	0	0.032	0.021	33.406	0.001	0.001	0.000	0.000	0.000
107	A	180	ASP	-1	-0.843	-0.926	36.629	-0.011	-0.011	0.000	0.000	0.000
108	A	181	LEU	0	-0.015	-0.038	33.820	0.001	0.001	0.000	0.000	0.000
109	A	182	ARG	1	0.851	0.942	36.838	0.010	0.010	0.000	0.000	0.000
110	A	183	GLN	0	-0.032	-0.008	39.224	0.003	0.003	0.000	0.000	0.000
111	A	184	GLN	0	-0.006	0.004	35.043	-0.001	-0.001	0.000	0.000	0.000
112	A	185	SER	0	-0.002	0.004	30.912	0.001	0.001	0.000	0.000	0.000
113	A	186	PHE	0	-0.001	-0.009	29.421	-0.003	-0.003	0.000	0.000	0.000
114	A	187	THR	0	0.003	0.009	23.823	0.006	0.006	0.000	0.000	0.000
115	A	188	ILE	0	-0.029	0.002	23.324	-0.007	-0.007	0.000	0.000	0.000
116	A	189	GLU	-1	-0.854	-0.932	19.767	-0.023	-0.023	0.000	0.000	0.000
117	A	190	GLY	0	0.020	-0.002	18.950	0.003	0.003	0.000	0.000	0.000
118	A	191	LEU	0	-0.078	-0.023	19.405	0.004	0.004	0.000	0.000	0.000
119	A	192	ALA	0	0.019	0.013	18.897	-0.019	-0.019	0.000	0.000	0.000
120	A	193	VAL	0	-0.040	-0.029	16.298	0.013	0.013	0.000	0.000	0.000
121	A	194	GLY	0	0.017	-0.008	18.053	-0.012	-0.012	0.000	0.000	0.000
122	A	195	VAL	0	-0.014	0.009	18.901	0.002	0.002	0.000	0.000	0.000
123	A	196	ILE	0	-0.004	0.016	13.892	-0.013	-0.013	0.000	0.000	0.000
124	A	197	ARG	1	0.847	0.915	18.119	0.167	0.167	0.000	0.000	0.000
125	A	198	ASN	0	-0.039	-0.032	16.722	0.009	0.009	0.000	0.000	0.000
126	A	199	NME	0	0.048	0.043	20.208	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:ACE )