FMO DATABASE

FMODB ID: 9G6V2

Calculation Name: 5CIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CIV

Chain ID: A

ChEMBL ID:

UniProt ID: D0EVD3

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	-1878591.920465
FMO2-HF: Nuclear repulsion	1809553.514234
FMO2-HF: Total energy	-69038.406231
FMO2-MP2: Total energy	-69243.779526

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:16:GLU)

Summations of interaction energy for fragment #1(A:16:GLU)

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.
-49.207	-47.024	-0.016	-0.978	-1.189	0.001

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.999 / q_NPA : -1.016

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	18	THR	0	-0.003	0.004	3.747	2.521	4.511	-0.015	-0.973	-1.003	0.001
4	A	19	SER	0	0.055	0.024	5.951	-1.173	-1.173	0.000	0.000	0.000	0.000
5	A	20	LYS	1	0.911	0.948	8.471	-17.465	-17.465	0.000	0.000	0.000	0.000
6	A	21	GLU	-1	-0.974	-0.976	10.593	17.364	17.364	0.000	0.000	0.000	0.000
7	A	22	GLU	-1	-0.885	-0.944	6.415	28.472	28.472	0.000	0.000	0.000	0.000
8	A	23	LEU	0	-0.002	0.009	6.322	-0.547	-0.547	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.872	0.912	8.595	-17.012	-17.012	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.953	0.989	11.876	-19.005	-19.005	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.048	-0.030	7.646	-1.205	-1.205	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.027	-0.005	10.146	-0.817	-0.817	0.000	0.000	0.000	0.000
13	A	28	HIS	1	0.852	0.906	12.366	-15.190	-15.190	0.000	0.000	0.000	0.000
14	A	29	ALA	0	-0.004	-0.002	13.677	-0.889	-0.889	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.024	-0.014	12.696	-0.750	-0.750	0.000	0.000	0.000	0.000
16	A	31	TYR	0	0.041	0.025	14.780	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.002	-0.002	17.486	-0.712	-0.712	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.055	-0.026	16.209	-0.565	-0.565	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.061	-0.022	18.349	-0.474	-0.474	0.000	0.000	0.000	0.000
20	A	35	ASP	-1	-0.811	-0.901	20.081	10.462	10.462	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.051	0.031	22.635	-0.480	-0.480	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.850	-0.907	22.367	11.079	11.079	0.000	0.000	0.000	0.000
23	A	38	PHE	0	0.015	-0.013	23.399	-0.278	-0.278	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.844	-0.900	27.572	8.899	8.899	0.000	0.000	0.000	0.000
25	A	40	GLY	0	-0.025	-0.011	29.936	0.037	0.037	0.000	0.000	0.000	0.000
26	A	41	ILE	0	-0.121	-0.047	28.383	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.794	-0.881	32.508	7.658	7.658	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.779	-0.901	34.834	8.406	8.406	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.109	-0.068	35.942	0.082	0.082	0.000	0.000	0.000	0.000
30	A	45	GLN	0	-0.018	-0.022	34.412	0.037	0.037	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.859	0.939	32.220	-8.417	-8.417	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.831	-0.914	31.969	8.894	8.894	0.000	0.000	0.000	0.000
33	A	48	ASN	0	0.001	0.004	34.204	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	49	ARG	1	0.827	0.903	30.084	-9.105	-9.105	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.017	-0.004	30.850	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	51	PRO	0	0.048	0.015	31.594	0.259	0.259	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.941	-0.977	29.303	9.180	9.180	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.097	-0.058	25.353	0.502	0.502	0.000	0.000	0.000	0.000
39	A	54	ASP	-1	-0.826	-0.902	24.265	11.854	11.854	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.815	0.916	23.811	-11.272	-11.272	0.000	0.000	0.000	0.000
41	A	56	THR	0	0.032	0.023	27.151	0.036	0.036	0.000	0.000	0.000	0.000
42	A	57	PRO	0	0.027	-0.001	27.366	0.423	0.423	0.000	0.000	0.000	0.000
43	A	58	ALA	0	0.068	0.034	27.207	0.326	0.326	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.756	-0.861	26.833	10.347	10.347	0.000	0.000	0.000	0.000
45	A	60	ILE	0	-0.078	-0.031	22.074	0.574	0.574	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.035	0.019	22.570	0.641	0.641	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.031	0.018	23.552	0.342	0.342	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.038	-0.020	17.911	0.450	0.450	0.000	0.000	0.000	0.000
49	A	64	GLN	0	-0.043	-0.026	18.011	1.188	1.188	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.017	0.007	19.962	0.421	0.421	0.000	0.000	0.000	0.000
51	A	66	GLY	0	0.046	0.020	22.306	0.038	0.038	0.000	0.000	0.000	0.000
52	A	67	TRP	0	-0.005	-0.007	17.115	0.189	0.189	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.037	-0.009	15.946	0.452	0.452	0.000	0.000	0.000	0.000
54	A	69	HIS	0	0.009	-0.006	18.401	0.338	0.338	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.053	-0.016	19.680	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.021	-0.005	14.045	0.130	0.130	0.000	0.000	0.000	0.000
57	A	72	MET	0	-0.025	-0.009	17.496	0.116	0.116	0.000	0.000	0.000	0.000
58	A	73	GLY	0	-0.033	-0.010	18.920	-0.396	-0.396	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.002	-0.007	15.288	0.112	0.112	0.000	0.000	0.000	0.000
60	A	75	ASP	-1	-0.716	-0.822	17.240	16.687	16.687	0.000	0.000	0.000	0.000
61	A	76	ARG	1	0.972	0.989	19.209	-12.792	-12.792	0.000	0.000	0.000	0.000
62	A	77	ASP	-1	-0.865	-0.932	22.434	11.251	11.251	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.780	-0.889	20.000	15.368	15.368	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.032	-0.019	20.057	-0.359	-0.359	0.000	0.000	0.000	0.000
65	A	80	ALA	0	-0.052	-0.016	23.681	-0.429	-0.429	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.001	0.012	26.441	-0.466	-0.466	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.785	0.886	27.105	-11.195	-11.195	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.021	-0.025	26.187	0.453	0.453	0.000	0.000	0.000	0.000
69	A	84	VAL	0	0.058	0.043	21.077	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	85	ILE	0	-0.052	-0.021	24.300	0.076	0.076	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.048	0.020	16.680	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	87	PRO	0	-0.072	-0.043	20.395	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.102	0.023	21.712	0.029	0.029	0.000	0.000	0.000	0.000
74	A	89	PRO	0	0.012	0.008	25.003	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.005	0.008	28.464	-0.181	-0.181	0.000	0.000	0.000	0.000
76	A	91	TYR	0	-0.031	-0.009	26.148	-0.221	-0.221	0.000	0.000	0.000	0.000
77	A	92	LYS	1	1.003	0.991	25.558	-10.602	-10.602	0.000	0.000	0.000	0.000
78	A	93	TRP	0	0.116	0.037	17.121	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	94	ASN	0	-0.039	-0.015	22.777	0.530	0.530	0.000	0.000	0.000	0.000
80	A	95	GLN	0	-0.012	0.000	25.329	-0.230	-0.230	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.055	0.028	20.125	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.000	0.013	24.226	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.021	0.000	26.923	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	99	LEU	0	0.033	0.030	22.299	-0.202	-0.202	0.000	0.000	0.000	0.000
85	A	100	TYR	0	0.004	0.015	20.279	0.116	0.116	0.000	0.000	0.000	0.000
86	A	101	GLN	0	0.019	0.004	25.587	-0.348	-0.348	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.051	-0.039	27.357	-0.234	-0.234	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.022	0.006	21.505	-0.130	-0.130	0.000	0.000	0.000	0.000
89	A	104	TYR	0	-0.012	-0.029	25.224	0.045	0.045	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.002	-0.003	29.299	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.037	-0.006	29.151	-0.245	-0.245	0.000	0.000	0.000	0.000
92	A	107	TYR	0	0.017	-0.001	26.082	0.075	0.075	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.027	-0.008	30.978	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.924	-0.963	33.552	8.337	8.337	0.000	0.000	0.000	0.000
95	A	110	LEU	0	-0.025	0.009	30.574	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.022	0.004	34.017	0.110	0.110	0.000	0.000	0.000	0.000
97	A	112	LEU	0	0.023	-0.001	29.139	0.303	0.303	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.002	-0.009	30.688	0.356	0.356	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.918	-0.965	31.529	8.395	8.395	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.017	-0.002	28.131	0.302	0.302	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.793	0.873	26.752	-9.590	-9.590	0.000	0.000	0.000	0.000
102	A	117	ARG	1	0.915	0.972	26.750	-8.549	-8.549	0.000	0.000	0.000	0.000
103	A	118	LEU	0	0.042	0.026	26.547	0.211	0.211	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.011	-0.004	19.222	0.500	0.500	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.926	0.972	22.539	-9.584	-9.584	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.897	-0.952	23.223	10.563	10.563	0.000	0.000	0.000	0.000
107	A	122	THR	0	-0.017	-0.019	20.625	0.228	0.228	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.795	-0.883	17.410	15.257	15.257	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.885	0.938	18.641	-11.993	-11.993	0.000	0.000	0.000	0.000
110	A	125	GLN	0	0.027	0.001	20.395	0.427	0.427	0.000	0.000	0.000	0.000
111	A	126	TRP	0	-0.003	-0.002	12.438	0.218	0.218	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.053	-0.038	14.616	0.754	0.754	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.852	-0.923	16.766	13.011	13.011	0.000	0.000	0.000	0.000
114	A	129	TRP	0	-0.033	-0.020	13.923	0.335	0.335	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.021	0.017	11.638	0.431	0.431	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.856	-0.917	14.791	16.095	16.095	0.000	0.000	0.000	0.000
117	A	132	THR	0	-0.132	-0.077	17.037	-0.224	-0.224	0.000	0.000	0.000	0.000
118	A	133	LEU	0	-0.015	0.010	13.031	0.025	0.025	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.011	0.014	15.063	0.547	0.547	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.795	-0.936	10.477	24.653	24.653	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.929	-0.959	10.626	21.877	21.877	0.000	0.000	0.000	0.000
122	A	137	ASP	-1	-0.842	-0.922	12.266	19.644	19.644	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.043	-0.024	8.721	0.916	0.916	0.000	0.000	0.000	0.000
124	A	139	PHE	0	-0.044	-0.033	4.876	3.180	3.180	0.000	0.000	0.000	0.000
125	A	140	THR	0	-0.038	-0.009	7.286	3.610	3.610	0.000	0.000	0.000	0.000
126	A	141	GLN	0	-0.047	-0.031	9.496	-1.549	-1.549	0.000	0.000	0.000	0.000
127	A	142	SER	0	-0.020	-0.049	10.980	-0.459	-0.459	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.033	0.016	13.698	-1.531	-1.531	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.832	0.894	15.250	-18.532	-18.532	0.000	0.000	0.000	0.000
130	A	145	LYS	1	0.941	0.950	16.596	-13.332	-13.332	0.000	0.000	0.000	0.000
131	A	146	TRP	0	-0.058	-0.053	13.117	1.022	1.022	0.000	0.000	0.000	0.000
132	A	147	THR	0	-0.031	-0.021	12.119	-0.303	-0.303	0.000	0.000	0.000	0.000
133	A	148	GLY	0	-0.022	-0.007	13.232	1.355	1.355	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.803	-0.887	14.128	19.090	19.090	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.872	0.939	11.912	-20.107	-20.107	0.000	0.000	0.000	0.000
136	A	151	PRO	0	0.107	0.040	8.606	1.754	1.754	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.006	-0.008	4.768	4.970	5.163	-0.001	-0.005	-0.186	0.000
138	A	153	TRP	0	-0.057	-0.028	6.020	1.857	1.857	0.000	0.000	0.000	0.000
139	A	154	PRO	0	0.127	0.083	5.868	-3.361	-3.361	0.000	0.000	0.000	0.000
140	A	155	MET	0	0.032	0.017	8.491	0.633	0.633	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.047	0.026	5.370	-0.722	-0.722	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.858	0.947	5.272	-39.402	-39.402	0.000	0.000	0.000	0.000
143	A	158	TRP	0	-0.024	-0.023	6.331	-2.614	-2.614	0.000	0.000	0.000	0.000
144	A	159	ILE	0	0.057	0.037	8.841	-1.731	-1.731	0.000	0.000	0.000	0.000
145	A	160	HIS	0	0.054	0.075	5.765	-1.585	-1.585	0.000	0.000	0.000	0.000
146	A	161	ILE	0	-0.101	-0.063	7.824	-1.741	-1.741	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.024	-0.015	10.127	-2.586	-2.586	0.000	0.000	0.000	0.000
148	A	163	SER	0	0.044	0.020	11.177	-1.120	-1.120	0.000	0.000	0.000	0.000
149	A	164	ALA	0	0.014	0.017	8.724	-0.779	-0.779	0.000	0.000	0.000	0.000
150	A	165	ALA	0	-0.049	-0.014	9.058	-0.941	-0.941	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.015	0.012	10.659	-1.265	-1.265	0.000	0.000	0.000	0.000
152	A	167	PHE	0	0.084	0.027	13.936	-1.112	-1.112	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.975	0.992	9.391	-22.647	-22.647	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.049	-0.029	13.780	-0.913	-0.913	0.000	0.000	0.000	0.000
155	A	170	PHE	0	0.014	-0.021	16.029	-0.931	-0.931	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.958	0.992	17.537	-14.098	-14.098	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.039	-0.022	18.408	-0.689	-0.689	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.821	0.912	20.017	-13.667	-13.667	0.000	0.000	0.000	0.000
159	A	174	ILE	0	0.085	0.054	22.429	-0.487	-0.487	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.866	0.931	21.285	-12.151	-12.151	0.000	0.000	0.000	0.000
161	A	176	LYS	1	0.884	0.958	24.419	-11.541	-11.541	0.000	0.000	0.000	0.000
162	A	177	TRP	0	0.007	-0.016	26.217	-0.286	-0.286	0.000	0.000	0.000	0.000
163	A	178	LYS	1	0.882	0.917	26.307	-10.592	-10.592	0.000	0.000	0.000	0.000
164	A	179	LYS	1	0.920	0.979	28.713	-9.917	-9.917	0.000	0.000	0.000	0.000
165	A	180	HIS	1	0.809	0.887	29.485	-9.547	-9.547	0.000	0.000	0.000	0.000
166	A	181	GLN	0	0.047	0.048	32.319	-0.400	-0.400	0.000	0.000	0.000	0.000
167	A	182	ARG	1	0.890	0.950	34.253	-7.909	-7.909	0.000	0.000	0.000	0.000
168	A	183	GLN	0	0.006	0.011	32.974	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.056	0.030	32.634	0.326	0.326	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)