FMO DATABASE

FMODB ID: ZN22N

Calculation Name: 1A62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A62

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG30

Base Structure: X-ray

Registration Date: 2023-09-26

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1043149.901027
FMO2-HF: Nuclear repulsion	994191.971625
FMO2-HF: Total energy	-48957.929402
FMO2-MP2: Total energy	-49101.730786

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.
-17.868	-5.936	8.451	-5.348	-15.036	-0.015

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 : 0.034 / q_NPA : 0.024

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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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	LEU	0	0.057	0.016	3.857	-1.400	0.849	-0.022	-1.123	-1.104	0.001
4	A	4	THR	0	-0.024	-0.029	5.703	0.210	0.210	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.881	-0.921	3.858	-0.145	0.436	0.002	-0.197	-0.386	-0.001
6	A	6	LEU	0	0.017	0.008	2.602	-1.397	-0.591	2.107	-0.491	-2.422	0.002
7	A	7	LYS	1	0.842	0.901	6.018	-0.451	-0.451	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.028	0.005	9.090	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.003	0.000	7.503	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.017	0.017	9.781	0.098	0.098	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.059	0.005	11.542	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.032	0.018	12.467	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.904	-0.956	9.757	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.021	-0.005	6.868	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.025	-0.012	8.382	0.054	0.054	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.023	0.016	10.138	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.007	0.011	2.757	-0.904	-0.101	0.384	-0.159	-1.027	0.000
18	A	18	GLY	0	0.036	-0.007	5.905	-0.254	-0.254	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.935	-0.971	7.230	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.095	-0.057	7.809	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.056	0.005	2.216	0.126	0.251	1.113	-0.213	-1.025	-0.001
22	A	22	GLY	0	-0.005	-0.008	7.361	0.154	0.154	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.064	-0.012	7.612	0.120	0.120	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.870	-0.945	11.080	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.056	-0.036	14.205	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.091	0.046	9.775	0.042	0.042	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.012	0.001	13.977	0.031	0.031	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.851	0.925	16.607	-0.127	-0.127	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.037	0.004	13.556	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.981	0.997	16.295	-0.251	-0.251	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.861	0.911	10.974	-0.420	-0.420	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.002	-0.007	11.574	0.120	0.120	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.835	-0.929	11.630	0.537	0.537	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.034	-0.006	9.081	0.092	0.092	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.006	0.003	6.243	0.253	0.253	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.012	-0.006	6.800	0.632	0.632	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.017	-0.006	8.473	0.129	0.129	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.049	0.016	3.043	-0.589	-0.432	1.419	-0.340	-1.236	0.001
39	A	39	LEU	0	0.023	0.012	2.927	-1.277	-0.022	0.807	-0.448	-1.614	0.000
40	A	40	LYS	1	0.826	0.903	4.963	-1.439	-1.402	-0.001	0.005	-0.042	0.000
41	A	41	GLN	0	-0.024	-0.012	6.316	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.024	-0.004	2.901	-4.404	-1.491	2.370	-1.279	-4.006	-0.014
43	A	43	ALA	0	0.026	0.011	5.203	-0.722	-0.675	-0.001	-0.008	-0.037	0.000
44	A	44	LYS	1	0.810	0.909	7.530	-0.325	-0.325	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.058	-0.025	7.425	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.041	-0.016	9.489	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.915	-0.933	5.239	-3.234	-3.234	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.899	5.302	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.025	-0.002	2.633	-3.694	-1.806	0.236	-0.751	-1.374	-0.004
50	A	50	PHE	0	-0.022	-0.028	3.074	0.212	1.283	0.037	-0.344	-0.763	0.001
51	A	51	GLY	0	0.005	-0.006	5.943	-0.253	-0.253	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.883	-0.932	8.713	0.407	0.407	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.029	0.013	11.958	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.015	-0.010	15.089	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.017	-0.001	18.857	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.830	-0.910	20.521	0.135	0.135	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.067	-0.043	23.126	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.004	24.155	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.019	-0.011	27.243	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.945	-0.963	28.068	0.091	0.091	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.015	0.000	28.492	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.083	-0.036	22.915	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.051	0.010	22.290	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.026	-0.016	17.834	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.027	0.004	13.964	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.843	0.902	15.758	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.070	0.037	15.118	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.041	0.043	15.963	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.915	-0.959	16.602	0.233	0.233	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.016	-0.038	18.426	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.060	-0.029	20.299	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.035	-0.022	21.816	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.001	21.915	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.013	-0.011	20.544	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.044	0.018	17.879	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.062	-0.040	15.793	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.854	-0.930	11.383	0.453	0.453	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.777	-0.865	12.671	0.237	0.237	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.054	-0.024	10.608	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.002	0.003	14.345	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.015	0.005	16.815	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.025	-0.004	19.190	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.085	0.017	21.916	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.049	-0.022	22.670	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.007	0.000	16.659	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.068	0.039	21.456	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.945	0.981	23.606	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.874	0.947	22.003	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.003	-0.014	19.152	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.015	0.015	23.434	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	0.004	19.923	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.886	0.928	24.115	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.027	0.012	24.312	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.046	-0.020	23.749	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.805	-0.870	21.329	0.131	0.131	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.036	-0.015	16.617	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.038	-0.021	14.980	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.067	0.040	11.263	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.010	-0.009	10.371	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.790	0.905	7.870	0.242	0.242	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.009	0.011	7.001	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.831	0.892	8.890	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.051	0.018	9.165	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.029	0.002	11.350	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.877	0.904	14.793	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.821	-0.916	17.240	0.222	0.222	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.002	0.013	19.806	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.840	-0.867	17.756	0.161	0.161	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.951	0.971	18.204	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.017	0.008	15.280	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.052	0.039	8.105	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.038	-0.018	12.670	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.056	0.028	12.337	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.062	-0.028	10.846	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.848	0.906	12.100	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.014	0.022	12.593	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.012	-0.028	9.683	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.864	-0.925	13.709	0.367	0.367	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.022	-0.023	15.859	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.053	-0.048	18.889	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.019	-0.017	16.399	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.761	-0.844	18.185	0.135	0.135	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.865	0.938	18.235	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.054	-0.020	17.512	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.005	-1.017	20.307	0.087	0.087	0.000	0.000	0.000	0.000

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