FMO DATABASE

FMODB ID: M371Z

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	OptHSide
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	-1879510.490424
FMO2-HF: Nuclear repulsion	1810471.672187
FMO2-HF: Total energy	-69038.818237
FMO2-MP2: Total energy	-69244.233373

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.
-56.831	-54.623	-0.022	-0.891	-1.293	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 : -1.015 / q_NPA : -1.020

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	0.014	0.010	3.801	2.143	3.989	-0.019	-0.865	-0.962	0.001
4	A	19	SER	0	0.017	0.004	6.119	-1.281	-1.281	0.000	0.000	0.000	0.000
5	A	20	LYS	1	0.892	0.936	8.491	-17.423	-17.423	0.000	0.000	0.000	0.000
6	A	21	GLU	-1	-1.001	-0.991	10.613	17.681	17.681	0.000	0.000	0.000	0.000
7	A	22	GLU	-1	-0.855	-0.933	6.616	28.340	28.340	0.000	0.000	0.000	0.000
8	A	23	LEU	0	0.002	0.018	6.314	-0.443	-0.443	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.839	0.893	8.599	-17.211	-17.211	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.948	0.986	12.047	-19.471	-19.471	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.040	-0.030	7.879	-1.251	-1.251	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.037	-0.010	9.901	-0.814	-0.814	0.000	0.000	0.000	0.000
13	A	28	HIS	1	0.860	0.913	12.447	-15.395	-15.395	0.000	0.000	0.000	0.000
14	A	29	ALA	0	-0.008	-0.001	13.903	-0.929	-0.929	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.018	-0.012	12.948	-0.789	-0.789	0.000	0.000	0.000	0.000
16	A	31	TYR	0	0.035	0.020	15.061	-0.718	-0.718	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.001	0.000	17.785	-0.733	-0.733	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.057	-0.026	16.352	-0.597	-0.597	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.059	-0.025	18.596	-0.498	-0.498	0.000	0.000	0.000	0.000
20	A	35	ASP	-1	-0.807	-0.888	20.359	10.558	10.558	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.061	0.036	22.914	-0.489	-0.489	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.863	-0.900	22.622	11.075	11.075	0.000	0.000	0.000	0.000
23	A	38	PHE	0	0.021	-0.011	23.597	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.820	-0.875	27.848	9.031	9.031	0.000	0.000	0.000	0.000
25	A	40	GLY	0	-0.034	-0.016	30.209	0.034	0.034	0.000	0.000	0.000	0.000
26	A	41	ILE	0	-0.123	-0.049	28.544	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.782	-0.862	32.777	7.726	7.726	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.726	-0.848	35.112	8.542	8.542	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.098	-0.073	36.229	0.076	0.076	0.000	0.000	0.000	0.000
30	A	45	GLN	0	-0.015	-0.017	34.700	0.034	0.034	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.832	0.914	32.397	-8.457	-8.457	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.827	-0.904	32.116	9.020	9.020	0.000	0.000	0.000	0.000
33	A	48	ASN	0	0.005	0.008	34.389	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	49	ARG	1	0.809	0.871	29.818	-9.292	-9.292	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.014	0.000	30.980	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	51	PRO	0	0.047	0.017	31.737	0.257	0.257	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.905	-0.964	29.497	9.257	9.257	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.075	-0.044	25.501	0.518	0.518	0.000	0.000	0.000	0.000
39	A	54	ASP	-1	-0.780	-0.855	24.313	11.976	11.976	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.787	0.879	23.746	-11.364	-11.364	0.000	0.000	0.000	0.000
41	A	56	THR	0	0.025	0.023	27.203	0.024	0.024	0.000	0.000	0.000	0.000
42	A	57	PRO	0	0.032	0.000	27.574	0.434	0.434	0.000	0.000	0.000	0.000
43	A	58	ALA	0	0.068	0.036	27.371	0.338	0.338	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.736	-0.825	26.825	10.549	10.549	0.000	0.000	0.000	0.000
45	A	60	ILE	0	-0.070	-0.029	22.287	0.594	0.594	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.035	0.024	22.644	0.677	0.677	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.032	0.019	23.529	0.356	0.356	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.033	-0.017	18.000	0.423	0.423	0.000	0.000	0.000	0.000
49	A	64	GLN	0	-0.054	-0.034	18.051	1.234	1.234	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.011	0.010	19.943	0.448	0.448	0.000	0.000	0.000	0.000
51	A	66	GLY	0	0.049	0.023	22.290	0.045	0.045	0.000	0.000	0.000	0.000
52	A	67	TRP	0	-0.011	-0.016	17.087	0.182	0.182	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.043	-0.011	15.931	0.463	0.463	0.000	0.000	0.000	0.000
54	A	69	HIS	0	0.010	-0.008	18.387	0.328	0.328	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.066	-0.021	19.837	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.015	-0.004	14.005	0.114	0.114	0.000	0.000	0.000	0.000
57	A	72	MET	0	-0.014	-0.001	17.486	0.120	0.120	0.000	0.000	0.000	0.000
58	A	73	GLY	0	-0.031	-0.015	18.917	-0.424	-0.424	0.000	0.000	0.000	0.000
59	A	74	TRP	0	-0.009	-0.013	15.357	0.052	0.052	0.000	0.000	0.000	0.000
60	A	75	ASP	-1	-0.703	-0.822	17.219	17.113	17.113	0.000	0.000	0.000	0.000
61	A	76	ARG	1	0.971	0.994	19.212	-12.968	-12.968	0.000	0.000	0.000	0.000
62	A	77	ASP	-1	-0.835	-0.910	22.437	11.255	11.255	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.770	-0.883	20.025	15.734	15.734	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.032	-0.014	19.864	-0.376	-0.376	0.000	0.000	0.000	0.000
65	A	80	ALA	0	-0.051	-0.016	23.691	-0.441	-0.441	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.002	0.013	26.450	-0.477	-0.477	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.752	0.865	27.119	-11.452	-11.452	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.017	-0.023	26.189	0.482	0.482	0.000	0.000	0.000	0.000
69	A	84	VAL	0	0.041	0.033	21.049	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	85	ILE	0	-0.056	-0.021	24.274	0.074	0.074	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.044	0.022	16.603	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	87	PRO	0	-0.072	-0.045	20.348	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.110	0.026	21.697	0.030	0.030	0.000	0.000	0.000	0.000
74	A	89	PRO	0	0.016	0.007	24.990	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	90	GLY	0	-0.001	0.006	28.453	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	91	TYR	0	-0.033	-0.013	26.173	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	92	LYS	1	0.999	0.995	25.341	-10.743	-10.743	0.000	0.000	0.000	0.000
78	A	93	TRP	0	0.118	0.036	16.935	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	94	ASN	0	-0.032	-0.013	22.504	0.619	0.619	0.000	0.000	0.000	0.000
80	A	95	GLN	0	-0.012	-0.003	25.013	-0.242	-0.242	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.049	0.029	19.822	-0.223	-0.223	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.007	0.016	24.201	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.015	-0.003	26.896	-0.243	-0.243	0.000	0.000	0.000	0.000
84	A	99	LEU	0	0.024	0.025	22.248	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	100	TYR	0	0.015	0.009	19.609	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	101	GLN	0	0.021	0.006	25.561	-0.356	-0.356	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.052	-0.029	27.347	-0.261	-0.261	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.018	0.000	21.323	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	104	TYR	0	-0.018	-0.028	24.394	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.003	-0.002	29.274	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.037	-0.006	29.122	-0.255	-0.255	0.000	0.000	0.000	0.000
92	A	107	TYR	0	0.013	-0.005	25.772	0.084	0.084	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.016	0.000	30.958	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.910	-0.958	33.529	8.413	8.413	0.000	0.000	0.000	0.000
95	A	110	LEU	0	-0.027	0.010	30.587	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	111	SER	0	-0.011	-0.034	33.994	0.127	0.127	0.000	0.000	0.000	0.000
97	A	112	LEU	0	0.036	0.004	29.390	0.302	0.302	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.015	-0.026	30.828	0.336	0.336	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.847	-0.906	31.517	8.555	8.555	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.026	-0.009	28.237	0.319	0.319	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.777	0.841	26.783	-9.702	-9.702	0.000	0.000	0.000	0.000
102	A	117	ARG	1	0.805	0.898	26.733	-8.497	-8.497	0.000	0.000	0.000	0.000
103	A	118	LEU	0	0.044	0.024	26.571	0.232	0.232	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.010	-0.001	19.361	0.530	0.530	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.850	0.912	22.525	-9.666	-9.666	0.000	0.000	0.000	0.000
106	A	121	ASP	-1	-0.829	-0.903	23.213	10.662	10.662	0.000	0.000	0.000	0.000
107	A	122	THR	0	-0.010	-0.012	20.591	0.229	0.229	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.783	-0.885	17.071	15.660	15.660	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.819	0.898	18.634	-12.109	-12.109	0.000	0.000	0.000	0.000
110	A	125	GLN	0	0.039	0.008	20.393	0.475	0.475	0.000	0.000	0.000	0.000
111	A	126	TRP	0	-0.004	-0.003	12.402	0.235	0.235	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.048	-0.033	14.423	0.758	0.758	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.808	-0.894	16.767	13.089	13.089	0.000	0.000	0.000	0.000
114	A	129	TRP	0	-0.036	-0.018	13.969	0.358	0.358	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.024	0.011	11.764	0.450	0.450	0.000	0.000	0.000	0.000
116	A	131	ASP	-1	-0.812	-0.893	14.799	16.333	16.333	0.000	0.000	0.000	0.000
117	A	132	THR	0	-0.124	-0.066	17.050	-0.288	-0.288	0.000	0.000	0.000	0.000
118	A	133	LEU	0	-0.029	0.006	13.116	0.018	0.018	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.001	-0.024	15.085	0.428	0.428	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.773	-0.928	10.808	24.176	24.176	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.918	-0.955	10.609	22.219	22.219	0.000	0.000	0.000	0.000
122	A	137	ASP	-1	-0.790	-0.846	12.072	19.739	19.739	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.030	-0.016	8.773	0.990	0.990	0.000	0.000	0.000	0.000
124	A	139	PHE	0	-0.044	-0.035	4.977	3.304	3.304	0.000	0.000	0.000	0.000
125	A	140	THR	0	-0.037	-0.006	7.125	3.765	3.765	0.000	0.000	0.000	0.000
126	A	141	GLN	0	-0.048	-0.040	9.094	-1.545	-1.545	0.000	0.000	0.000	0.000
127	A	142	SER	0	-0.025	-0.050	10.654	-0.462	-0.462	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.032	0.012	13.388	-1.588	-1.588	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.787	0.869	15.165	-19.095	-19.095	0.000	0.000	0.000	0.000
130	A	145	LYS	1	0.939	0.946	16.455	-13.744	-13.744	0.000	0.000	0.000	0.000
131	A	146	TRP	0	-0.060	-0.057	13.131	1.075	1.075	0.000	0.000	0.000	0.000
132	A	147	THR	0	-0.022	-0.011	12.212	-0.242	-0.242	0.000	0.000	0.000	0.000
133	A	148	GLY	0	-0.030	-0.010	13.243	1.439	1.439	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.801	-0.888	13.719	19.507	19.507	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.871	0.945	11.448	-20.219	-20.219	0.000	0.000	0.000	0.000
136	A	151	PRO	0	0.108	0.040	8.360	1.797	1.797	0.000	0.000	0.000	0.000
137	A	152	ASN	0	0.003	-0.006	4.665	1.225	1.429	-0.001	-0.012	-0.190	0.000
138	A	153	TRP	0	-0.064	-0.029	5.579	1.924	1.973	-0.001	-0.001	-0.047	0.000
139	A	154	PRO	0	0.129	0.086	5.952	-3.580	-3.580	0.000	0.000	0.000	0.000
140	A	155	MET	0	0.031	0.019	8.545	0.714	0.714	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.042	0.024	5.384	-0.768	-0.768	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.856	0.944	4.549	-41.328	-41.219	-0.001	-0.013	-0.094	0.000
143	A	158	TRP	0	-0.021	-0.022	6.321	-2.866	-2.866	0.000	0.000	0.000	0.000
144	A	159	ILE	0	0.054	0.042	8.841	-1.846	-1.846	0.000	0.000	0.000	0.000
145	A	160	HIS	0	0.055	0.046	5.723	-2.396	-2.396	0.000	0.000	0.000	0.000
146	A	161	ILE	0	-0.093	-0.058	7.804	-1.841	-1.841	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.040	-0.026	10.101	-2.708	-2.708	0.000	0.000	0.000	0.000
148	A	163	SER	0	0.045	0.015	11.203	-1.177	-1.177	0.000	0.000	0.000	0.000
149	A	164	ALA	0	0.013	0.020	8.838	-0.801	-0.801	0.000	0.000	0.000	0.000
150	A	165	ALA	0	-0.039	-0.010	9.016	-1.028	-1.028	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.015	0.013	10.787	-1.318	-1.318	0.000	0.000	0.000	0.000
152	A	167	PHE	0	0.082	0.026	14.102	-1.154	-1.154	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.983	0.995	9.859	-22.770	-22.770	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.058	-0.036	13.944	-0.905	-0.905	0.000	0.000	0.000	0.000
155	A	170	PHE	0	0.017	-0.019	16.251	-0.951	-0.951	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.940	0.983	18.044	-14.033	-14.033	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.026	-0.016	18.598	-0.711	-0.711	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.814	0.900	20.055	-13.853	-13.853	0.000	0.000	0.000	0.000
159	A	174	ILE	0	0.077	0.046	22.669	-0.508	-0.508	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.871	0.931	21.547	-12.123	-12.123	0.000	0.000	0.000	0.000
161	A	176	LYS	1	0.848	0.933	24.630	-11.585	-11.585	0.000	0.000	0.000	0.000
162	A	177	TRP	0	0.014	-0.011	26.415	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	178	LYS	1	0.888	0.919	26.620	-10.644	-10.644	0.000	0.000	0.000	0.000
164	A	179	LYS	1	0.843	0.922	28.849	-9.599	-9.599	0.000	0.000	0.000	0.000
165	A	180	HIS	1	0.844	0.920	29.353	-9.640	-9.640	0.000	0.000	0.000	0.000
166	A	181	GLN	0	0.036	0.041	32.410	-0.408	-0.408	0.000	0.000	0.000	0.000
167	A	182	ARG	1	0.856	0.921	34.462	-7.970	-7.970	0.000	0.000	0.000	0.000
168	A	183	GLN	0	0.047	0.051	32.714	0.053	0.053	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.062	0.033	33.184	0.379	0.379	0.000	0.000	0.000	0.000

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