FMO DATABASE

FMODB ID: LJ899

Calculation Name: 4CLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CLC

Chain ID: A

ChEMBL ID:

UniProt ID: P38276

Base Structure: X-ray

Registration Date: 2023-06-20

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1833245.610131
FMO2-HF: Nuclear repulsion	1765185.805431
FMO2-HF: Total energy	-68059.8047
FMO2-MP2: Total energy	-68257.379332

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-11.324	-3.378	3.982	-3.6	-8.325	-0.013

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.014

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	4	LEU	0	0.001	0.017	3.331	-0.738	1.062	0.003	-0.764	-1.038	0.002
4	A	5	ASP	-1	-0.749	-0.873	5.465	0.465	0.465	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.918	0.942	7.977	-0.386	-0.386	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.946	0.975	11.489	-0.307	-0.307	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.020	0.005	9.636	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.037	0.020	9.254	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.841	-0.898	12.068	0.078	0.078	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.737	0.848	15.551	-0.238	-0.238	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.004	0.002	11.479	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.025	-0.028	14.869	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.045	-0.027	17.082	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.809	0.882	18.079	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.825	0.914	19.846	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.007	-0.012	15.632	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.014	0.012	18.856	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.037	0.010	19.874	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.811	-0.909	20.232	0.053	0.053	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.774	-0.847	16.224	0.196	0.196	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.024	-0.021	15.140	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.781	-0.860	15.772	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.838	-0.914	16.902	0.102	0.102	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.029	-0.011	10.681	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.727	-0.843	12.402	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.835	0.926	14.159	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.813	0.901	12.198	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.055	-0.009	10.645	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.045	-0.015	12.333	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.050	0.026	10.894	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.014	0.011	14.571	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.031	-0.026	15.519	0.024	0.024	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.014	-0.016	13.861	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.048	-0.014	17.442	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.014	-0.030	17.319	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.029	-0.017	15.443	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.720	-0.836	13.500	-0.337	-0.337	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.006	-0.001	12.217	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.023	-0.014	12.684	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.795	-0.884	11.051	-0.566	-0.566	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.010	0.006	6.853	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.015	-0.017	7.730	-0.195	-0.195	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.094	-0.071	9.605	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.030	-0.015	2.882	-3.206	-1.247	1.163	-0.959	-2.163	-0.013
45	A	46	ILE	0	0.017	-0.002	5.140	-0.523	-0.523	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.847	0.923	6.114	0.620	0.620	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.068	-0.046	5.425	0.409	0.409	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.114	0.067	2.383	-0.632	-0.141	0.972	-0.453	-1.009	0.000
49	A	50	VAL	0	-0.018	-0.018	3.999	0.329	0.387	-0.001	0.000	-0.057	0.000
50	A	51	LYS	1	0.782	0.877	6.995	0.763	0.763	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.847	-0.910	4.087	-3.347	-3.152	-0.001	-0.040	-0.154	0.000
52	A	53	ASN	0	-0.094	-0.070	3.741	0.643	1.187	0.002	-0.298	-0.248	0.000
53	A	54	PHE	0	-0.022	-0.015	6.622	0.252	0.252	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.027	0.025	10.475	0.030	0.030	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.891	-0.925	12.561	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.878	0.922	12.907	0.215	0.215	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.066	-0.008	14.034	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.012	-0.013	10.700	0.027	0.027	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.013	0.001	13.896	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.011	-0.003	9.488	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.791	-0.875	12.600	-0.235	-0.235	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.059	0.033	10.874	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.007	-0.013	15.099	0.016	0.016	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.057	0.031	18.493	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.042	0.011	21.023	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.013	-0.008	22.800	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.013	-0.006	23.155	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.035	-0.009	22.837	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.029	-0.005	18.790	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.007	-0.007	17.436	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.002	0.011	12.392	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.808	0.861	16.008	0.253	0.253	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.022	-0.002	12.706	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.052	0.020	14.911	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.021	0.019	10.758	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.003	-0.002	13.566	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.017	0.022	16.544	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.031	-0.001	19.826	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.029	0.003	18.343	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.013	-0.005	20.205	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.041	0.011	21.924	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.832	-0.915	23.052	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.008	0.001	16.980	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.787	-0.874	18.872	-0.210	-0.210	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.011	0.005	21.045	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	TRP	0	-0.030	-0.025	18.655	0.014	0.014	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.017	-0.007	15.993	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.029	0.001	18.394	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.862	0.944	21.642	0.093	0.093	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.754	0.873	14.387	0.175	0.175	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.878	0.929	17.859	0.211	0.211	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.872	0.924	19.085	0.088	0.088	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.061	-0.045	20.679	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.018	0.008	17.734	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.016	-0.010	19.695	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.862	0.959	22.082	0.055	0.055	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.026	-0.036	23.273	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.029	0.026	21.892	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.841	0.905	18.674	0.017	0.017	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.024	-0.034	14.862	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.003	0.000	16.670	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.007	-0.003	15.068	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.010	-0.016	17.066	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.012	0.000	18.906	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.003	0.006	20.251	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.047	-0.027	19.136	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.907	0.963	22.158	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.829	0.916	24.480	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.008	0.015	25.312	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.827	-0.909	26.637	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.831	0.916	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.003	-0.021	29.298	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.006	-0.006	26.961	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.776	-0.854	29.505	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.852	-0.904	33.144	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.816	0.901	28.626	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.024	-0.022	25.950	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.030	0.002	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.043	-0.022	27.837	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.743	-0.846	31.272	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.002	-0.046	27.884	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.796	0.875	27.195	0.043	0.043	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.839	-0.880	27.765	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.042	-0.035	24.420	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.008	-0.003	20.845	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.012	0.008	20.736	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.011	-0.025	18.192	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.044	0.011	14.597	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.022	0.017	11.245	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.024	0.008	11.817	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.020	-0.032	10.532	0.043	0.043	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.013	-0.001	13.291	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.002	0.009	12.551	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.055	0.002	14.763	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.001	-0.010	16.370	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.809	-0.881	18.563	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.801	0.879	20.363	0.070	0.070	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.036	-0.015	22.568	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.842	-0.903	22.946	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.129	-0.074	23.173	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.022	-0.001	18.798	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.022	-0.017	16.927	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.037	-0.025	16.404	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.060	-0.020	15.235	0.025	0.025	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.052	0.060	8.008	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.061	-0.046	12.733	0.070	0.070	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.008	0.025	7.232	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.025	-0.014	11.630	0.067	0.067	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.053	0.011	14.108	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.027	0.003	8.287	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.809	0.879	12.395	0.058	0.058	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.051	0.034	13.900	0.016	0.016	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.774	-0.883	12.803	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.852	-0.919	9.001	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.746	-0.871	8.031	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.018	-0.017	9.111	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.012	0.008	6.613	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	159	MET	0	0.026	0.027	3.213	-0.386	0.184	0.780	-0.248	-1.102	0.000
159	A	160	ALA	0	0.015	0.021	4.404	-0.211	-0.096	-0.001	-0.012	-0.101	0.000
160	A	161	LEU	0	-0.017	-0.013	6.939	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.030	-0.040	3.170	-0.364	-0.002	0.073	-0.100	-0.335	0.000
162	A	163	SER	0	-0.049	-0.047	2.645	-1.204	-0.015	0.289	-0.435	-1.044	-0.001
163	A	164	LEU	0	0.034	0.018	3.756	-0.364	-0.208	0.016	0.008	-0.180	0.000
164	A	165	ILE	0	0.015	0.008	6.875	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.053	-0.032	2.656	-0.452	-0.075	0.688	-0.290	-0.774	-0.001
166	A	167	PHE	0	0.036	0.027	4.500	-0.558	-0.428	-0.001	-0.009	-0.120	0.000
167	A	168	ALA	0	0.011	0.009	6.892	0.098	0.098	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.117	-0.050	7.492	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.960	-0.967	8.899	-0.356	-0.356	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)