FMO DATABASE

FMODB ID: ZV6KN

Calculation Name: 3C65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C65

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KWH6

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	OptAll
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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1476077.444788
FMO2-HF: Nuclear repulsion	1417097.800255
FMO2-HF: Total energy	-58979.644533
FMO2-MP2: Total energy	-59154.007903

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:-4:GLY)

Summations of interaction energy for fragment #1(A:-4:GLY)

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.
-7.827	-2.148	3.681	-4.607	-4.754	-0.025

Interaction energy analysis for fragmet #1(A:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.007

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	-2	HIS	0	0.034	0.004	3.843	-0.527	0.483	-0.001	-0.402	-0.607	0.000
4	A	-1	MET	0	0.004	0.020	2.913	0.295	0.875	0.118	-0.184	-0.514	0.000
5	A	369	LEU	0	0.019	-0.002	4.324	0.938	1.151	-0.001	-0.073	-0.139	0.000
6	A	370	GLY	0	0.023	0.011	6.158	0.615	0.615	0.000	0.000	0.000	0.000
7	A	371	GLU	-1	-0.844	-0.911	7.909	-0.765	-0.765	0.000	0.000	0.000	0.000
8	A	372	ARG	1	0.696	0.817	7.759	1.268	1.268	0.000	0.000	0.000	0.000
9	A	373	LEU	0	-0.008	-0.002	9.903	0.169	0.169	0.000	0.000	0.000	0.000
10	A	374	GLY	0	-0.011	0.021	12.355	0.103	0.103	0.000	0.000	0.000	0.000
11	A	375	ILE	0	-0.037	-0.012	11.069	0.084	0.084	0.000	0.000	0.000	0.000
12	A	376	PRO	0	0.004	-0.005	11.531	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	377	ALA	0	0.002	-0.008	7.226	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	378	PRO	0	-0.019	0.002	7.488	0.200	0.200	0.000	0.000	0.000	0.000
15	A	379	ARG	1	0.817	0.864	8.350	0.022	0.022	0.000	0.000	0.000	0.000
16	A	380	ARG	1	0.730	0.826	10.228	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	381	ILE	0	0.031	0.025	6.894	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	382	GLU	-1	-0.771	-0.835	11.425	0.302	0.302	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.016	0.008	12.717	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	384	PHE	0	-0.027	-0.019	14.827	0.030	0.030	0.000	0.000	0.000	0.000
21	A	385	ASP	-1	-0.841	-0.892	17.739	0.140	0.140	0.000	0.000	0.000	0.000
22	A	386	ASN	0	0.069	0.014	19.811	0.013	0.013	0.000	0.000	0.000	0.000
23	A	387	SER	0	0.003	-0.018	21.206	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	388	ASN	0	-0.039	-0.021	23.808	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	389	ILE	0	-0.048	-0.010	26.275	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	390	TYR	0	-0.036	-0.048	26.681	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	391	GLY	0	-0.004	0.014	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	392	ALA	0	-0.010	-0.022	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	393	ASP	-1	-0.841	-0.911	31.505	0.092	0.092	0.000	0.000	0.000	0.000
30	A	394	PRO	0	-0.003	0.015	30.560	0.008	0.008	0.000	0.000	0.000	0.000
31	A	395	VAL	0	-0.027	-0.028	25.292	0.003	0.003	0.000	0.000	0.000	0.000
32	A	396	SER	0	0.017	0.017	23.357	0.002	0.002	0.000	0.000	0.000	0.000
33	A	397	ALA	0	-0.047	-0.041	20.900	0.005	0.005	0.000	0.000	0.000	0.000
34	A	398	LEU	0	-0.027	0.006	18.200	0.002	0.002	0.000	0.000	0.000	0.000
35	A	399	VAL	0	-0.008	-0.011	13.762	0.014	0.014	0.000	0.000	0.000	0.000
36	A	400	VAL	0	0.015	0.002	14.124	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	401	PHE	0	0.005	-0.014	7.441	0.129	0.129	0.000	0.000	0.000	0.000
38	A	402	LEU	0	0.019	0.021	10.473	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	403	ASP	-1	-0.801	-0.866	7.473	0.635	0.635	0.000	0.000	0.000	0.000
40	A	404	GLY	0	0.003	0.002	4.700	0.603	0.671	-0.001	-0.015	-0.052	0.000
41	A	405	LYS	1	0.853	0.922	5.681	-1.588	-1.511	-0.001	-0.001	-0.076	0.000
42	A	406	PRO	0	0.029	0.014	8.767	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	407	ALA	0	0.035	0.038	11.938	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	408	LYS	1	0.861	0.890	14.484	-0.652	-0.652	0.000	0.000	0.000	0.000
45	A	409	LYS	1	0.959	0.986	17.269	-0.291	-0.291	0.000	0.000	0.000	0.000
46	A	410	GLU	-1	-0.848	-0.901	17.812	0.220	0.220	0.000	0.000	0.000	0.000
47	A	411	TYR	0	-0.024	-0.006	14.226	0.005	0.005	0.000	0.000	0.000	0.000
48	A	412	ARG	1	0.813	0.899	19.655	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	413	LYS	1	0.940	0.991	22.740	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	414	TYR	0	0.012	0.007	22.285	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	415	LYS	1	0.899	0.940	26.486	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	416	VAL	0	-0.022	0.004	28.060	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	417	LYS	1	0.863	0.920	30.898	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	418	THR	0	0.036	0.004	33.065	0.003	0.003	0.000	0.000	0.000	0.000
55	A	419	VAL	0	0.028	0.032	31.208	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	420	ALA	0	0.019	0.016	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	421	GLY	0	-0.005	-0.005	36.573	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	422	PRO	0	0.013	-0.002	34.102	0.003	0.003	0.000	0.000	0.000	0.000
59	A	423	ASN	0	0.000	0.011	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	424	ASP	-1	-0.776	-0.867	28.001	0.028	0.028	0.000	0.000	0.000	0.000
61	A	425	TYR	0	0.017	0.013	27.777	0.003	0.003	0.000	0.000	0.000	0.000
62	A	426	GLU	-1	-0.778	-0.890	28.413	0.013	0.013	0.000	0.000	0.000	0.000
63	A	427	THR	0	-0.066	-0.026	28.554	0.005	0.005	0.000	0.000	0.000	0.000
64	A	428	MET	0	-0.020	-0.005	21.609	0.011	0.011	0.000	0.000	0.000	0.000
65	A	429	ARG	1	0.763	0.852	25.555	0.007	0.007	0.000	0.000	0.000	0.000
66	A	430	GLU	-1	-0.811	-0.900	27.515	0.039	0.039	0.000	0.000	0.000	0.000
67	A	431	VAL	0	-0.053	-0.032	23.537	0.006	0.006	0.000	0.000	0.000	0.000
68	A	432	VAL	0	0.022	0.017	22.201	0.010	0.010	0.000	0.000	0.000	0.000
69	A	433	ARG	1	0.774	0.855	24.584	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	434	ARG	1	0.810	0.913	27.479	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	435	ARG	1	0.769	0.868	19.107	-0.170	-0.170	0.000	0.000	0.000	0.000
72	A	436	TYR	0	0.049	-0.023	18.663	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	437	THR	0	0.009	-0.004	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	438	ARG	1	0.768	0.880	27.397	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	439	VAL	0	0.019	-0.001	22.284	0.000	0.000	0.000	0.000	0.000	0.000
76	A	440	LEU	0	0.040	0.027	25.560	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	441	LYS	1	0.901	0.955	27.426	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	442	GLU	-1	-0.888	-0.940	28.102	0.080	0.080	0.000	0.000	0.000	0.000
79	A	443	GLY	0	-0.007	0.008	27.088	0.004	0.004	0.000	0.000	0.000	0.000
80	A	444	LEU	0	-0.064	-0.023	23.129	0.006	0.006	0.000	0.000	0.000	0.000
81	A	445	PRO	0	-0.040	-0.042	18.559	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	446	LEU	0	0.067	0.044	19.650	0.023	0.023	0.000	0.000	0.000	0.000
83	A	447	PRO	0	-0.067	-0.038	15.403	0.016	0.016	0.000	0.000	0.000	0.000
84	A	448	ASP	-1	-0.807	-0.887	12.456	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	449	LEU	0	-0.042	-0.027	9.531	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	450	ILE	0	-0.008	0.004	13.431	0.095	0.095	0.000	0.000	0.000	0.000
87	A	451	ILE	0	-0.017	-0.015	9.909	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	452	ILE	0	0.017	0.009	14.564	0.045	0.045	0.000	0.000	0.000	0.000
89	A	453	ASP	-1	-0.795	-0.887	17.058	0.067	0.067	0.000	0.000	0.000	0.000
90	A	454	GLY	0	0.023	0.010	19.043	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	455	GLY	0	0.009	-0.006	20.464	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	456	LYS	1	0.851	0.904	22.100	0.101	0.101	0.000	0.000	0.000	0.000
93	A	457	GLY	0	0.019	0.023	23.492	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	458	HIS	0	0.025	-0.006	22.942	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	459	LEU	0	0.027	0.011	18.213	0.004	0.004	0.000	0.000	0.000	0.000
96	A	460	SER	0	0.003	0.012	22.136	0.001	0.001	0.000	0.000	0.000	0.000
97	A	461	ALA	0	-0.008	-0.010	25.386	0.002	0.002	0.000	0.000	0.000	0.000
98	A	462	VAL	0	0.019	0.002	21.083	0.007	0.007	0.000	0.000	0.000	0.000
99	A	463	ARG	1	0.833	0.896	19.873	0.113	0.113	0.000	0.000	0.000	0.000
100	A	464	ASP	-1	-0.802	-0.857	24.120	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	465	VAL	0	-0.036	-0.016	25.924	0.003	0.003	0.000	0.000	0.000	0.000
102	A	466	LEU	0	-0.030	-0.021	20.493	0.006	0.006	0.000	0.000	0.000	0.000
103	A	467	GLU	-1	-0.807	-0.893	23.629	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	468	ASN	0	-0.072	-0.056	26.662	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	469	GLU	-1	-0.862	-0.900	29.436	0.012	0.012	0.000	0.000	0.000	0.000
106	A	470	LEU	0	-0.097	-0.051	25.595	0.008	0.008	0.000	0.000	0.000	0.000
107	A	471	GLY	0	-0.004	0.016	27.887	0.002	0.002	0.000	0.000	0.000	0.000
108	A	472	LEU	0	-0.090	-0.048	22.553	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	473	ASP	-1	-0.889	-0.945	22.376	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	474	VAL	0	-0.017	-0.015	17.218	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	475	PRO	0	-0.007	0.003	14.582	0.001	0.001	0.000	0.000	0.000	0.000
112	A	476	LEU	0	0.005	0.008	16.104	0.034	0.034	0.000	0.000	0.000	0.000
113	A	477	ALA	0	-0.030	-0.012	13.112	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	478	GLY	0	-0.005	0.006	15.237	0.049	0.049	0.000	0.000	0.000	0.000
115	A	479	LEU	0	-0.059	-0.042	12.740	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	488	SER	0	0.019	0.001	13.447	0.005	0.005	0.000	0.000	0.000	0.000
117	A	489	GLU	-1	-0.932	-0.977	15.201	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	490	LEU	0	0.023	0.030	9.845	0.008	0.008	0.000	0.000	0.000	0.000
119	A	491	LEU	0	-0.012	0.010	13.646	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	492	ALA	0	0.035	-0.001	14.319	0.000	0.000	0.000	0.000	0.000	0.000
121	A	493	GLY	0	0.041	0.027	16.478	0.004	0.004	0.000	0.000	0.000	0.000
122	A	494	ASP	-1	-0.860	-0.930	19.130	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	495	PRO	0	0.025	-0.004	22.772	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	496	PRO	0	-0.061	0.004	19.918	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	497	ASP	-1	-0.826	-0.935	19.445	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	498	VAL	0	-0.006	0.005	17.170	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	499	VAL	0	0.019	0.012	11.947	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	500	PRO	0	-0.025	-0.013	14.093	0.008	0.008	0.000	0.000	0.000	0.000
129	A	501	LEU	0	-0.037	-0.022	8.397	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	502	ASP	-1	-0.802	-0.913	11.387	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	503	ARG	1	0.809	0.911	10.223	0.022	0.022	0.000	0.000	0.000	0.000
132	A	504	GLN	0	-0.023	-0.013	10.318	0.096	0.096	0.000	0.000	0.000	0.000
133	A	505	SER	0	0.005	0.008	7.390	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	506	GLN	0	0.031	-0.007	2.259	-0.361	0.064	1.710	-1.328	-0.807	-0.006
135	A	507	GLU	-1	-0.792	-0.899	2.580	-3.492	-1.705	1.360	-1.829	-1.318	-0.021
136	A	508	PHE	0	0.049	0.030	4.001	0.564	0.548	0.000	0.008	0.008	0.000
137	A	509	TYR	0	-0.005	-0.006	4.833	0.241	0.241	0.000	0.000	0.000	0.000
138	A	510	LEU	0	-0.087	-0.031	2.598	-0.061	0.776	0.433	-0.475	-0.795	0.000
139	A	511	LEU	0	0.085	0.037	4.597	0.005	0.038	-0.001	-0.012	-0.020	0.000
140	A	512	GLN	0	-0.034	0.007	7.854	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	513	ARG	1	0.941	0.963	3.127	-5.016	-4.351	0.065	-0.296	-0.434	0.002
142	A	514	ILE	0	0.005	0.010	7.963	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	515	GLN	0	0.018	-0.009	10.553	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	516	ASP	-1	-0.849	-0.915	11.911	0.496	0.496	0.000	0.000	0.000	0.000
145	A	517	GLU	-1	-0.808	-0.866	12.415	0.567	0.567	0.000	0.000	0.000	0.000
146	A	518	VAL	0	0.025	0.018	14.668	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	519	HIS	0	0.001	0.003	16.746	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	520	ARG	1	0.774	0.861	12.880	-0.587	-0.587	0.000	0.000	0.000	0.000
149	A	521	PHE	0	-0.020	-0.016	18.723	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	522	ALA	0	0.049	0.034	20.435	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	523	VAL	0	-0.025	0.005	23.008	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	524	MET	0	-0.093	-0.046	24.570	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:GLY)