FMO DATABASE

FMODB ID: J3J79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1829695.122939
FMO2-HF: Nuclear repulsion	1761637.457017
FMO2-HF: Total energy	-68057.665923
FMO2-MP2: Total energy	-68255.412732

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.
-9.256	-2.392	3.412	-3.171	-7.102	-0.012

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 : 0.023 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	-0.010	0.006	3.436	-0.481	1.595	-0.017	-0.961	-1.098	0.002
4	A	5	ASP	-1	-0.779	-0.901	5.587	0.466	0.466	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.920	0.948	8.283	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.972	0.989	11.459	-0.259	-0.259	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.032	0.022	9.302	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.069	0.029	9.083	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.841	-0.868	11.755	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.788	0.941	14.953	-0.244	-0.244	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.028	-0.019	10.917	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.055	-0.063	14.898	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.088	-0.120	17.092	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.794	0.898	18.143	0.033	0.033	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.896	0.943	19.596	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.053	-0.015	15.407	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.031	0.020	18.725	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.034	-0.006	19.857	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.900	-0.932	20.265	0.096	0.096	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.744	-0.852	16.424	0.232	0.232	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.054	-0.029	15.488	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.877	-0.940	15.830	0.070	0.070	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.870	-0.917	16.939	0.172	0.172	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.039	-0.042	10.666	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.736	-0.842	12.491	0.030	0.030	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.873	0.940	14.249	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.817	0.910	12.091	-0.279	-0.279	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.041	-0.008	10.736	0.036	0.036	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.051	-0.028	12.066	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.058	0.029	12.177	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.019	0.013	15.519	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.030	-0.017	16.654	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.015	0.000	14.899	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.044	-0.009	17.552	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.032	-0.008	17.762	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.042	-0.040	15.478	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.755	-0.870	14.322	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.014	0.005	12.922	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.007	-0.007	12.992	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.812	-0.885	11.244	-0.444	-0.444	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.030	-0.016	7.612	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.016	-0.008	8.112	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.055	-0.062	9.350	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.031	0.006	2.163	-1.215	-0.522	2.536	-0.973	-2.255	-0.010
45	A	46	ILE	0	0.032	0.012	4.874	-0.692	-0.692	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.909	0.964	5.919	0.588	0.588	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.014	-0.028	5.500	-0.427	-0.427	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.150	0.105	2.845	-0.624	-0.015	0.158	-0.190	-0.577	0.000
49	A	50	VAL	0	-0.017	-0.001	4.578	0.070	0.112	-0.001	-0.005	-0.036	0.000
50	A	51	LYS	1	0.772	0.869	6.937	1.144	1.144	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.932	-0.969	4.289	-4.413	-4.199	-0.001	-0.038	-0.174	0.000
52	A	53	ASN	0	-0.100	-0.081	3.066	0.847	1.202	0.022	-0.157	-0.220	-0.001
53	A	54	PHE	0	-0.044	-0.023	6.958	0.365	0.365	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.029	0.024	10.145	0.086	0.086	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.968	-0.984	12.461	-0.273	-0.273	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.908	0.953	13.049	0.447	0.447	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.063	0.002	13.668	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.013	-0.004	10.863	0.028	0.028	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.037	-0.003	14.153	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.011	0.001	9.059	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.799	-0.893	12.959	-0.246	-0.246	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.025	0.023	11.605	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.032	15.462	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.042	0.027	18.670	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.055	0.020	21.171	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.003	-0.001	23.098	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.044	-0.027	23.698	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.022	-0.005	23.732	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.030	-0.008	19.529	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.000	0.004	17.774	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.005	0.005	12.672	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.909	0.938	16.308	0.295	0.295	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.038	-0.005	12.805	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.048	0.016	15.298	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.007	-0.006	10.683	0.032	0.032	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.005	0.010	13.714	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.018	0.025	16.501	0.029	0.029	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.038	0.003	19.279	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.007	0.006	18.869	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.018	-0.001	20.619	0.023	0.023	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.064	0.023	22.431	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.869	-0.942	23.422	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.003	-0.003	17.904	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.870	-0.929	19.733	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.004	-0.009	21.750	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	TRP	0	-0.020	-0.010	18.939	0.017	0.017	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.008	-0.014	16.703	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.028	-0.017	18.838	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.890	0.959	22.159	0.135	0.135	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.723	0.871	14.780	0.277	0.277	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.937	0.968	18.396	0.203	0.203	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.866	0.943	19.358	0.104	0.104	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.030	-0.031	20.874	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.017	0.006	18.092	0.013	0.013	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.015	-0.009	20.070	0.013	0.013	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.888	0.971	22.183	0.056	0.056	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.047	-0.051	23.193	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.034	0.042	22.197	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.881	0.941	19.098	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.027	-0.046	14.912	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.023	0.000	16.560	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.034	0.024	14.938	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.022	0.019	17.107	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.043	-0.008	18.985	0.010	0.010	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.027	0.016	20.583	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.061	-0.030	18.934	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.938	0.968	22.008	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.834	0.922	24.457	0.049	0.049	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.009	0.010	25.128	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.986	-1.004	26.652	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.971	1.002	29.107	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.020	-0.032	29.328	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.038	-0.026	27.160	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.765	-0.853	29.604	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.851	-0.915	33.185	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.900	0.958	29.376	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.051	-0.046	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.018	0.011	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.063	-0.032	28.400	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.767	-0.896	31.273	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.014	-0.038	28.354	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.889	0.932	27.458	0.061	0.061	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.910	-0.943	27.935	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.006	-0.003	24.876	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.022	-0.017	21.123	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.005	-0.004	20.941	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.032	-0.035	18.007	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.069	0.006	15.156	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.043	0.035	11.729	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.027	-0.006	12.385	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.010	-0.022	10.978	0.045	0.045	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.026	-0.008	13.417	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.023	0.022	12.383	0.021	0.021	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.030	-0.003	14.553	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.035	-0.046	16.777	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.787	-0.856	19.065	0.059	0.059	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.813	0.902	20.525	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.026	-0.022	23.116	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.852	-0.911	23.066	0.037	0.037	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.107	-0.050	23.451	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.015	-0.012	19.117	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.016	0.010	17.296	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.021	-0.027	17.307	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.075	-0.008	15.920	0.020	0.020	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.041	0.034	8.619	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.046	-0.035	13.171	0.055	0.055	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.003	0.032	7.731	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.013	-0.017	12.059	0.078	0.078	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.053	0.026	14.585	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.010	0.009	9.387	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.879	0.948	13.398	0.196	0.196	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.057	0.015	15.380	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.766	-0.881	12.972	-0.113	-0.113	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.902	-0.953	9.241	-0.312	-0.312	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.759	-0.897	8.608	-0.468	-0.468	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.001	-0.014	9.580	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.011	0.003	6.253	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	MET	0	0.032	0.042	4.122	-0.319	0.143	0.048	-0.103	-0.407	0.000
159	A	160	ALA	0	0.037	0.064	4.441	-0.228	-0.124	-0.001	-0.011	-0.092	0.000
160	A	161	LEU	0	-0.014	-0.008	6.739	0.012	0.012	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.032	-0.049	3.186	-0.379	0.043	0.165	-0.130	-0.456	0.000
162	A	163	SER	0	-0.044	-0.065	2.529	-0.974	0.230	0.390	-0.492	-1.102	-0.002
163	A	164	LEU	0	0.015	0.015	3.573	-0.241	-0.163	0.035	0.041	-0.154	0.000
164	A	165	ILE	0	0.002	0.001	6.385	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.087	-0.066	3.236	-0.465	0.063	0.079	-0.150	-0.457	-0.001
166	A	167	PHE	0	0.029	0.016	5.157	-0.185	-0.108	-0.001	-0.002	-0.074	0.000
167	A	168	ALA	0	-0.014	-0.004	7.112	0.027	0.027	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.114	-0.040	8.487	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.943	-0.964	8.555	-0.047	-0.047	0.000	0.000	0.000	0.000

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