FMO DATABASE

FMODB ID: 3QN8L

Calculation Name: 5CIV-A-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1885104.991125
FMO2-HF: Nuclear repulsion	1815915.187691
FMO2-HF: Total energy	-69189.803434
FMO2-MP2: Total energy	-69395.590494

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:15:ACE )

Summations of interaction energy for fragment #1(A:15:ACE )

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.
-0.587	0.279	-0.006	-0.37	-0.49	-0.001

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.040

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	17	TYR	0	-0.040	-0.073	3.827	1.188	2.012	-0.006	-0.357	-0.461	-0.001
4	A	18	THR	0	-0.005	0.004	7.003	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	19	SER	0	0.056	0.025	10.285	0.069	0.069	0.000	0.000	0.000	0.000
6	A	20	LYS	1	0.911	0.947	11.577	0.194	0.194	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.974	-0.975	13.843	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.885	-0.944	8.587	-0.397	-0.397	0.000	0.000	0.000	0.000
9	A	23	LEU	0	-0.002	0.009	8.481	0.076	0.076	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.870	0.913	10.543	0.231	0.231	0.000	0.000	0.000	0.000
11	A	25	LYS	1	0.955	0.989	13.175	0.063	0.063	0.000	0.000	0.000	0.000
12	A	26	THR	0	-0.048	-0.031	7.820	0.096	0.096	0.000	0.000	0.000	0.000
13	A	27	ILE	0	-0.028	-0.006	10.837	0.076	0.076	0.000	0.000	0.000	0.000
14	A	28	HIS	1	0.851	0.905	12.474	0.054	0.054	0.000	0.000	0.000	0.000
15	A	29	ALA	0	-0.005	-0.001	13.816	0.018	0.018	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.020	-0.012	12.102	0.022	0.022	0.000	0.000	0.000	0.000
17	A	31	TYR	0	0.039	0.024	14.243	0.008	0.008	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.003	-0.003	16.984	0.004	0.004	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.055	-0.026	15.646	0.009	0.009	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.053	-0.019	17.195	0.006	0.006	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.819	-0.904	19.045	0.042	0.042	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.050	0.030	21.910	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	37	GLU	-1	-0.847	-0.906	21.079	0.135	0.135	0.000	0.000	0.000	0.000
24	A	38	PHE	0	0.016	-0.012	22.093	0.000	0.000	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.849	-0.902	26.423	0.037	0.037	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.025	-0.011	28.977	0.005	0.005	0.000	0.000	0.000	0.000
27	A	41	ILE	0	-0.112	-0.043	26.925	0.002	0.002	0.000	0.000	0.000	0.000
28	A	42	ASP	-1	-0.798	-0.883	31.184	0.033	0.033	0.000	0.000	0.000	0.000
29	A	43	ASP	-1	-0.783	-0.903	33.445	0.032	0.032	0.000	0.000	0.000	0.000
30	A	44	SER	0	-0.112	-0.070	34.661	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	GLN	0	-0.012	-0.019	32.868	0.001	0.001	0.000	0.000	0.000	0.000
32	A	46	LYS	1	0.857	0.938	30.736	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.834	-0.916	30.287	0.042	0.042	0.000	0.000	0.000	0.000
34	A	48	ASN	0	0.000	0.003	32.421	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	49	ARG	1	0.825	0.902	28.043	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.010	0.000	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	51	PRO	0	0.040	0.012	29.357	0.004	0.004	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.923	-0.966	27.024	0.100	0.100	0.000	0.000	0.000	0.000
39	A	53	VAL	0	-0.098	-0.059	23.189	0.018	0.018	0.000	0.000	0.000	0.000
40	A	54	ASP	-1	-0.835	-0.906	21.938	0.131	0.131	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.811	0.912	21.765	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	56	THR	0	0.035	0.025	25.082	0.005	0.005	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.032	0.001	25.697	0.004	0.004	0.000	0.000	0.000	0.000
44	A	58	ALA	0	0.062	0.031	25.656	0.000	0.000	0.000	0.000	0.000	0.000
45	A	59	GLU	-1	-0.757	-0.862	25.018	0.062	0.062	0.000	0.000	0.000	0.000
46	A	60	ILE	0	-0.073	-0.028	20.436	0.004	0.004	0.000	0.000	0.000	0.000
47	A	61	ILE	0	0.032	0.018	21.044	0.003	0.003	0.000	0.000	0.000	0.000
48	A	62	ALA	0	0.031	0.017	22.522	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	63	TYR	0	-0.038	-0.020	16.339	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	64	GLN	0	-0.040	-0.025	16.701	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.018	0.007	19.376	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	66	GLY	0	0.043	0.019	22.336	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	67	TRP	0	-0.007	-0.007	16.924	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.030	-0.008	16.035	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	69	HIS	0	0.006	-0.006	18.861	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.054	-0.016	20.229	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.023	-0.005	15.480	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	72	MET	0	-0.024	-0.009	18.791	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.034	-0.011	20.695	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	74	TRP	0	0.003	-0.007	16.219	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	75	ASP	-1	-0.713	-0.821	19.765	-0.199	-0.199	0.000	0.000	0.000	0.000
62	A	76	ARG	1	0.970	0.989	21.782	0.084	0.084	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.865	-0.933	24.985	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.780	-0.888	22.733	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	79	LEU	0	-0.036	-0.019	23.493	0.004	0.004	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.050	-0.015	26.836	0.006	0.006	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.000	0.012	29.284	0.007	0.007	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.785	0.886	29.520	0.070	0.070	0.000	0.000	0.000	0.000
69	A	83	PRO	0	-0.022	-0.025	28.319	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	84	VAL	0	0.055	0.042	22.636	0.006	0.006	0.000	0.000	0.000	0.000
71	A	85	ILE	0	-0.049	-0.020	25.742	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	86	MET	0	-0.050	0.019	17.749	0.004	0.004	0.000	0.000	0.000	0.000
73	A	87	PRO	0	-0.072	-0.043	20.095	0.005	0.005	0.000	0.000	0.000	0.000
74	A	88	ALA	0	0.101	0.023	21.755	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	89	PRO	0	0.017	0.009	25.231	0.003	0.003	0.000	0.000	0.000	0.000
76	A	90	GLY	0	0.001	0.007	28.815	0.001	0.001	0.000	0.000	0.000	0.000
77	A	91	TYR	0	-0.031	-0.010	25.586	0.006	0.006	0.000	0.000	0.000	0.000
78	A	92	LYS	1	1.003	0.990	25.047	0.024	0.024	0.000	0.000	0.000	0.000
79	A	93	TRP	0	0.116	0.037	16.800	0.014	0.014	0.000	0.000	0.000	0.000
80	A	94	ASN	0	-0.038	-0.014	21.345	0.013	0.013	0.000	0.000	0.000	0.000
81	A	95	GLN	0	-0.014	-0.001	23.751	0.003	0.003	0.000	0.000	0.000	0.000
82	A	96	LEU	0	0.053	0.027	18.335	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.004	0.015	22.571	0.003	0.003	0.000	0.000	0.000	0.000
84	A	98	GLY	0	0.020	-0.001	24.921	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	LEU	0	0.031	0.029	21.439	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	100	TYR	0	0.005	0.016	18.272	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	GLN	0	0.022	0.005	24.259	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.054	-0.041	26.647	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	103	PHE	0	0.022	0.005	20.792	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	104	TYR	0	-0.015	-0.029	23.450	0.003	0.003	0.000	0.000	0.000	0.000
91	A	105	ALA	0	0.003	-0.001	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	106	ALA	0	-0.040	-0.007	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	107	TYR	0	0.018	-0.001	25.738	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	108	ALA	0	-0.028	-0.008	30.277	0.003	0.003	0.000	0.000	0.000	0.000
95	A	109	ASP	-1	-0.924	-0.963	32.445	0.012	0.012	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.026	0.007	30.035	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	SER	0	0.023	0.003	32.882	0.005	0.005	0.000	0.000	0.000	0.000
98	A	112	LEU	0	0.020	-0.001	27.825	0.000	0.000	0.000	0.000	0.000	0.000
99	A	113	THR	0	0.007	-0.007	29.662	0.001	0.001	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.918	-0.966	30.764	0.009	0.009	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.016	-0.002	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.792	0.874	25.922	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.919	0.973	26.229	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.038	0.024	26.558	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	119	PHE	0	0.011	-0.003	18.296	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	120	ARG	1	0.927	0.973	22.522	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	121	ASP	-1	-0.896	-0.952	23.614	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.020	-0.020	21.110	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.794	-0.883	17.692	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.888	0.939	19.591	0.051	0.051	0.000	0.000	0.000	0.000
111	A	125	GLN	0	0.024	0.000	21.925	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	126	TRP	0	-0.003	-0.003	13.435	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.053	-0.037	15.839	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.852	-0.922	18.535	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	129	TRP	0	-0.035	-0.021	16.028	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	130	ILE	0	0.016	0.016	13.764	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	131	ASP	-1	-0.848	-0.914	17.562	-0.165	-0.165	0.000	0.000	0.000	0.000
118	A	132	THR	0	-0.136	-0.078	20.022	0.000	0.000	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.016	0.009	16.230	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	134	SER	0	0.015	0.015	18.837	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	135	GLU	-1	-0.797	-0.937	15.064	-0.413	-0.413	0.000	0.000	0.000	0.000
122	A	136	GLU	-1	-0.931	-0.959	15.338	-0.320	-0.320	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.842	-0.922	16.685	-0.277	-0.277	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.045	-0.024	12.509	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	139	PHE	0	-0.045	-0.033	8.962	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	140	THR	0	-0.032	-0.008	12.482	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	141	GLN	0	-0.047	-0.030	13.934	0.010	0.010	0.000	0.000	0.000	0.000
128	A	142	SER	0	-0.020	-0.049	15.543	0.020	0.020	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.034	0.016	18.238	0.034	0.034	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.833	0.894	18.771	0.240	0.240	0.000	0.000	0.000	0.000
131	A	145	LYS	1	0.941	0.949	19.936	0.121	0.121	0.000	0.000	0.000	0.000
132	A	146	TRP	0	-0.059	-0.054	15.255	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	147	THR	0	-0.028	-0.019	14.793	0.015	0.015	0.000	0.000	0.000	0.000
134	A	148	GLY	0	-0.024	-0.007	15.416	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.803	-0.888	17.486	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.870	0.938	13.800	0.139	0.139	0.000	0.000	0.000	0.000
137	A	151	PRO	0	0.107	0.040	12.579	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	152	ASN	0	-0.003	-0.007	7.359	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	153	TRP	0	-0.059	-0.027	8.124	-0.196	-0.196	0.000	0.000	0.000	0.000
140	A	154	PRO	0	0.123	0.080	9.174	0.108	0.108	0.000	0.000	0.000	0.000
141	A	155	MET	0	0.034	0.017	11.182	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	156	ALA	0	0.046	0.026	8.884	0.025	0.025	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.867	0.951	5.291	0.642	0.642	0.000	0.000	0.000	0.000
144	A	158	TRP	0	-0.023	-0.023	8.076	0.246	0.246	0.000	0.000	0.000	0.000
145	A	159	ILE	0	0.053	0.035	10.963	0.104	0.104	0.000	0.000	0.000	0.000
146	A	160	HIS	0	0.053	0.075	4.764	-0.244	-0.202	0.000	-0.013	-0.029	0.000
147	A	161	ILE	0	-0.099	-0.062	7.541	0.236	0.236	0.000	0.000	0.000	0.000
148	A	162	ASN	0	-0.023	-0.014	9.359	0.105	0.105	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.040	0.018	11.065	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	164	ALA	0	0.017	0.018	8.091	0.067	0.067	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.051	-0.015	7.270	0.125	0.125	0.000	0.000	0.000	0.000
152	A	166	PRO	0	0.011	0.010	9.026	0.053	0.053	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.087	0.028	12.626	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	168	LYS	1	0.972	0.991	7.619	-0.927	-0.927	0.000	0.000	0.000	0.000
155	A	169	THR	0	-0.050	-0.028	11.689	0.002	0.002	0.000	0.000	0.000	0.000
156	A	170	PHE	0	0.013	-0.021	14.034	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	171	ARG	1	0.955	0.989	16.206	-0.211	-0.211	0.000	0.000	0.000	0.000
158	A	172	ALA	0	-0.039	-0.021	16.479	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	173	LYS	1	0.827	0.915	17.829	-0.198	-0.198	0.000	0.000	0.000	0.000
160	A	174	ILE	0	0.077	0.050	20.525	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	175	ARG	1	0.861	0.928	19.710	-0.173	-0.173	0.000	0.000	0.000	0.000
162	A	176	LYS	1	0.898	0.966	22.475	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	177	TRP	0	0.007	-0.017	24.249	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	178	LYS	1	0.870	0.909	25.016	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	179	LYS	1	0.913	0.977	26.827	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	180	HIS	1	0.802	0.892	27.284	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	181	GLN	0	0.013	0.030	30.414	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	182	ARG	1	0.870	0.935	32.406	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	183	GLN	0	-0.027	-0.006	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	ALA	-1	-0.816	-0.910	30.903	0.109	0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE )