FMO DATABASE

FMODB ID: 6G33Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1042566.819716
FMO2-HF: Nuclear repulsion	993609.789266
FMO2-HF: Total energy	-48957.03045
FMO2-MP2: Total energy	-49100.878616

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.
-15.754	-3.991	8.434	-5.389	-14.808	-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 : 0.021

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	LEU	0	0.049	0.013	3.814	-1.169	0.994	-0.020	-1.075	-1.068	0.000
4	A	4	THR	0	-0.011	0.001	5.689	0.295	0.295	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.855	-0.912	4.744	0.582	0.799	-0.001	-0.008	-0.207	0.000
6	A	6	LEU	0	0.011	0.004	2.555	-1.211	-0.639	2.528	-0.569	-2.531	0.002
7	A	7	LYS	1	0.907	0.945	5.858	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.025	0.007	8.943	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.008	-0.004	7.405	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.002	0.001	9.708	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.063	0.006	11.507	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.025	0.007	12.336	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.898	-0.950	9.641	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.007	6.701	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.032	-0.017	8.107	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.025	0.022	9.768	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.008	2.748	-1.024	-0.218	0.760	-0.217	-1.349	0.000
18	A	18	GLY	0	0.018	-0.016	5.710	-0.283	-0.283	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.941	-0.970	7.079	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.038	-0.019	7.389	0.060	0.060	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.063	-0.002	2.225	0.034	0.124	1.175	-0.211	-1.054	-0.002
22	A	22	GLY	0	0.010	0.005	7.384	0.128	0.128	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.063	-0.010	7.580	0.116	0.116	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.863	-0.944	11.096	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.102	-0.070	14.156	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.099	0.043	9.454	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.010	0.004	13.846	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.893	0.967	16.410	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.026	0.005	13.940	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	1.007	1.004	16.278	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.898	0.938	10.770	-0.441	-0.441	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.001	-0.010	11.443	0.109	0.109	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.871	-0.940	11.623	0.460	0.460	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.045	-0.012	8.887	0.070	0.070	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.005	0.005	6.285	0.224	0.224	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	-0.007	6.814	0.523	0.523	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.031	-0.010	8.594	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.059	0.020	3.004	-0.614	-0.530	1.649	-0.370	-1.363	0.001
39	A	39	LEU	0	0.016	0.008	3.117	-1.176	0.016	0.378	-0.339	-1.231	0.000
40	A	40	LYS	1	0.832	0.902	5.161	-1.360	-1.329	-0.001	-0.003	-0.028	0.000
41	A	41	GLN	0	-0.044	-0.029	6.430	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.058	0.024	2.764	-3.694	-0.667	1.646	-1.131	-3.541	-0.011
43	A	43	ALA	0	0.026	0.006	5.474	-0.546	-0.546	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.866	0.935	7.511	-0.180	-0.180	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.063	-0.027	7.487	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.040	-0.012	9.561	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.948	-0.959	5.317	-2.041	-2.041	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.932	-0.969	4.904	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.041	-0.011	2.748	-4.513	-2.255	0.237	-0.993	-1.503	-0.007
50	A	50	PHE	0	-0.022	-0.031	2.966	0.087	1.410	0.083	-0.473	-0.933	0.002
51	A	51	GLY	0	-0.002	-0.011	5.719	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.914	-0.970	8.782	0.299	0.299	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	0.016	11.955	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.004	-0.003	15.103	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.020	-0.005	18.872	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.854	-0.922	20.570	0.092	0.092	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.077	-0.042	23.193	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.005	24.640	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.018	-0.014	27.318	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.918	-0.950	28.346	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.032	-0.006	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.103	-0.044	22.863	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.054	0.010	22.380	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.014	-0.014	17.772	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.030	0.006	14.024	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.878	0.938	15.798	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.055	0.023	14.829	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.045	0.034	15.930	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.948	-0.968	16.725	0.188	0.188	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.006	-0.024	18.319	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.053	-0.025	20.249	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.038	-0.029	21.790	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.019	0.008	21.814	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.039	-0.034	20.536	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.025	0.008	17.873	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.058	-0.038	15.914	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.902	-0.962	11.482	0.349	0.349	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.776	-0.866	12.712	0.147	0.147	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.052	-0.023	10.507	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.001	0.000	14.434	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.021	0.012	16.857	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.042	0.038	19.021	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.095	0.021	21.633	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.084	-0.047	22.456	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.007	-0.034	16.284	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.069	0.036	21.216	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.931	0.978	23.379	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.876	0.957	21.575	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.003	-0.020	18.706	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.029	0.007	23.262	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.001	0.008	19.821	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.892	0.936	23.933	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.022	0.004	24.143	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.009	-0.005	23.793	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.821	-0.896	21.220	0.093	0.093	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.025	-0.006	16.747	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.039	-0.021	14.801	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.078	0.041	11.193	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.016	-0.006	10.218	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.985	7.612	0.230	0.230	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.017	0.013	6.988	0.148	0.148	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.850	0.919	8.716	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.039	0.009	9.189	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.019	0.005	11.273	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.928	0.958	14.993	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.895	-0.955	17.313	0.080	0.080	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.002	0.011	20.033	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.862	-0.912	17.667	0.054	0.054	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.943	0.971	18.371	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.025	0.004	15.378	0.021	0.021	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.039	0.040	8.424	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.032	-0.014	12.800	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.055	0.031	12.197	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.071	-0.029	10.553	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.877	0.925	11.798	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.011	0.019	12.396	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.034	-0.043	9.690	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.878	-0.935	13.608	0.305	0.305	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.021	-0.022	15.788	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.054	-0.040	18.794	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.049	-0.034	16.655	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.812	-0.871	18.213	0.128	0.128	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.967	0.998	18.203	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.061	-0.026	17.421	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.022	-1.029	20.215	0.069	0.069	0.000	0.000	0.000	0.000

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