FMO DATABASE

FMODB ID: R5N18

Calculation Name: 3KIO-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KIO

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CWY8

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	151
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1310776.789834
FMO2-HF: Nuclear repulsion	1252827.210698
FMO2-HF: Total energy	-57949.579136
FMO2-MP2: Total energy	-58120.834431

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(B:9:ACE )

Summations of interaction energy for fragment #1(B:9: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.
0.488	1.363	-0.004	-0.359	-0.511	-0.001

Interaction energy analysis for fragmet #1(B:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.011

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	B	11	ALA	0	0.072	0.029	3.858	0.967	1.842	-0.004	-0.359	-0.511	-0.001
4	B	12	ALA	0	-0.046	-0.010	5.607	0.389	0.389	0.000	0.000	0.000	0.000
5	B	13	ARG	1	0.973	0.994	6.705	-0.277	-0.277	0.000	0.000	0.000	0.000
6	B	14	GLN	0	0.013	0.006	8.501	-0.037	-0.037	0.000	0.000	0.000	0.000
7	B	15	LEU	0	-0.092	-0.047	12.269	0.048	0.048	0.000	0.000	0.000	0.000
8	B	16	VAL	0	0.067	0.046	15.088	-0.025	-0.025	0.000	0.000	0.000	0.000
9	B	17	PHE	0	-0.027	-0.029	18.177	0.015	0.015	0.000	0.000	0.000	0.000
10	B	18	LEU	0	0.022	0.029	21.243	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	19	LEU	0	-0.005	-0.026	23.852	0.005	0.005	0.000	0.000	0.000	0.000
12	B	20	PRO	0	0.013	0.004	26.927	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	21	GLU	-1	-0.894	-0.946	30.176	0.004	0.004	0.000	0.000	0.000	0.000
14	B	22	HIS	0	0.068	0.030	32.012	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	23	LEU	0	-0.057	-0.016	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	24	LYS	1	0.893	0.949	27.352	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	25	ASP	-1	-0.831	-0.924	30.221	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	26	ALA	0	-0.006	-0.012	30.799	0.002	0.002	0.000	0.000	0.000	0.000
19	B	27	SER	0	-0.006	0.001	32.577	0.001	0.001	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.904	0.955	35.639	0.001	0.001	0.000	0.000	0.000	0.000
21	B	29	LYS	1	0.898	0.956	30.773	0.001	0.001	0.000	0.000	0.000	0.000
22	B	30	LYS	1	0.946	0.949	34.988	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	31	LYS	1	0.869	0.919	34.910	0.005	0.005	0.000	0.000	0.000	0.000
24	B	32	LYS	1	1.014	1.026	28.932	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	33	SER	0	0.027	0.013	25.556	0.003	0.003	0.000	0.000	0.000	0.000
26	B	34	SER	0	0.037	0.012	28.252	0.003	0.003	0.000	0.000	0.000	0.000
27	B	35	LEU	0	-0.019	-0.010	25.313	0.004	0.004	0.000	0.000	0.000	0.000
28	B	36	LEU	0	0.042	0.016	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	37	PHE	0	0.013	0.013	20.599	0.004	0.004	0.000	0.000	0.000	0.000
30	B	38	VAL	0	0.000	-0.008	22.525	0.002	0.002	0.000	0.000	0.000	0.000
31	B	39	LYS	1	0.931	0.973	18.997	-0.174	-0.174	0.000	0.000	0.000	0.000
32	B	40	LEU	0	-0.045	0.017	23.825	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	41	ALA	0	0.094	0.039	27.087	0.007	0.007	0.000	0.000	0.000	0.000
34	B	42	ASN	0	-0.060	-0.022	27.407	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	43	PRO	0	0.050	0.020	29.593	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	44	HIS	0	-0.011	-0.002	32.103	0.000	0.000	0.000	0.000	0.000	0.000
37	B	45	SER	0	-0.018	-0.012	32.794	0.002	0.002	0.000	0.000	0.000	0.000
38	B	46	GLY	0	-0.017	-0.014	29.070	0.003	0.003	0.000	0.000	0.000	0.000
39	B	47	GLU	-1	-0.904	-0.938	27.291	0.101	0.101	0.000	0.000	0.000	0.000
40	B	48	GLY	0	0.049	0.029	24.098	0.011	0.011	0.000	0.000	0.000	0.000
41	B	49	ALA	0	-0.053	-0.036	23.375	0.005	0.005	0.000	0.000	0.000	0.000
42	B	50	THR	0	-0.037	-0.015	19.669	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	51	TYR	0	0.068	0.009	22.813	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	52	LEU	0	-0.007	0.012	23.757	0.000	0.000	0.000	0.000	0.000	0.000
45	B	53	ILE	0	0.005	-0.016	26.003	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	54	ASP	-1	-0.764	-0.890	28.511	0.013	0.013	0.000	0.000	0.000	0.000
47	B	55	MET	0	-0.051	-0.019	27.966	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	56	CYS	0	-0.131	-0.034	32.141	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	57	LEU	0	-0.026	-0.014	34.902	0.000	0.000	0.000	0.000	0.000	0.000
50	B	58	GLN	0	-0.022	-0.016	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	59	GLN	0	0.019	0.005	32.879	0.001	0.001	0.000	0.000	0.000	0.000
52	B	60	LEU	0	-0.006	0.004	30.092	0.000	0.000	0.000	0.000	0.000	0.000
53	B	61	PHE	0	0.025	0.031	28.086	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	62	GLU	-1	-0.796	-0.912	27.623	0.071	0.071	0.000	0.000	0.000	0.000
55	B	63	ILE	0	-0.038	-0.027	21.721	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	64	LYS	1	0.871	0.951	23.618	-0.061	-0.061	0.000	0.000	0.000	0.000
57	B	65	VAL	0	-0.051	-0.039	18.783	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	66	PHE	0	0.001	0.005	21.942	0.005	0.005	0.000	0.000	0.000	0.000
59	B	67	LYS	1	0.936	0.951	18.591	-0.182	-0.182	0.000	0.000	0.000	0.000
60	B	68	GLU	-1	-0.830	-0.900	21.162	0.080	0.080	0.000	0.000	0.000	0.000
61	B	69	LYS	1	0.923	0.949	21.074	-0.122	-0.122	0.000	0.000	0.000	0.000
62	B	70	HIS	0	0.002	0.000	20.202	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	71	HIS	0	0.034	0.028	19.595	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	72	SER	0	-0.060	-0.026	15.807	0.016	0.016	0.000	0.000	0.000	0.000
65	B	73	TRP	0	-0.017	-0.022	16.066	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	74	PHE	0	0.054	0.033	16.252	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	75	ILE	0	-0.030	-0.021	15.082	0.010	0.010	0.000	0.000	0.000	0.000
68	B	76	ASN	0	0.011	0.009	16.891	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	77	GLN	0	0.030	0.029	18.078	0.021	0.021	0.000	0.000	0.000	0.000
70	B	78	SER	0	-0.052	-0.043	13.247	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	79	VAL	0	0.084	0.046	12.583	0.030	0.030	0.000	0.000	0.000	0.000
72	B	80	GLN	0	-0.010	0.000	10.276	-0.029	-0.029	0.000	0.000	0.000	0.000
73	B	81	SER	0	0.017	-0.014	11.311	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	82	GLY	0	-0.055	-0.038	12.933	0.000	0.000	0.000	0.000	0.000	0.000
75	B	83	GLY	0	0.150	0.097	14.699	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.157	-0.079	14.907	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	85	LEU	0	0.074	0.055	18.128	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	86	HIS	0	-0.002	0.007	16.010	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	87	PHE	0	0.077	0.030	21.231	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	88	ALA	0	-0.013	-0.004	24.801	0.006	0.006	0.000	0.000	0.000	0.000
81	B	89	THR	0	-0.008	0.002	26.258	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	90	PRO	0	-0.002	-0.009	29.910	0.003	0.003	0.000	0.000	0.000	0.000
83	B	91	MET	0	-0.007	0.004	30.882	0.000	0.000	0.000	0.000	0.000	0.000
84	B	92	ASP	-1	-0.718	-0.892	32.660	0.035	0.035	0.000	0.000	0.000	0.000
85	B	93	PRO	0	-0.126	0.036	35.504	0.001	0.001	0.000	0.000	0.000	0.000
86	B	94	LEU	0	0.036	0.017	37.873	0.001	0.001	0.000	0.000	0.000	0.000
87	B	95	PHE	0	-0.045	-0.038	36.628	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	96	LEU	0	-0.027	-0.012	31.703	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	97	LEU	0	0.016	0.004	34.293	0.003	0.003	0.000	0.000	0.000	0.000
90	B	98	LEU	0	0.047	0.031	36.622	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	99	HIS	0	-0.040	-0.016	31.769	0.001	0.001	0.000	0.000	0.000	0.000
92	B	100	TYR	0	-0.022	-0.001	28.648	0.000	0.000	0.000	0.000	0.000	0.000
93	B	101	LEU	0	-0.014	0.005	31.041	0.003	0.003	0.000	0.000	0.000	0.000
94	B	102	LEU	0	-0.034	-0.032	28.234	0.001	0.001	0.000	0.000	0.000	0.000
95	B	103	NME	0	0.034	0.044	32.434	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	145	ACE	0	0.030	-0.020	29.394	0.001	0.001	0.000	0.000	0.000	0.000
97	B	146	GLU	-1	-0.930	-0.972	29.804	0.049	0.049	0.000	0.000	0.000	0.000
98	B	147	VAL	0	0.052	0.037	31.714	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	148	ASN	0	-0.075	-0.059	33.557	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	149	SER	0	0.052	0.030	35.907	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	150	LYS	1	0.984	0.980	39.019	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	151	LYS	1	0.923	0.963	39.512	-0.019	-0.019	0.000	0.000	0.000	0.000
103	B	152	TYR	0	0.116	0.053	39.768	0.001	0.001	0.000	0.000	0.000	0.000
104	B	153	TYR	0	0.090	0.037	42.989	0.001	0.001	0.000	0.000	0.000	0.000
105	B	154	LYS	1	0.965	0.989	46.524	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	155	TYR	0	-0.076	-0.056	39.597	0.000	0.000	0.000	0.000	0.000	0.000
107	B	156	SER	0	-0.028	-0.014	43.641	0.002	0.002	0.000	0.000	0.000	0.000
108	B	157	SER	0	-0.038	-0.014	45.272	0.000	0.000	0.000	0.000	0.000	0.000
109	B	158	GLU	-1	-0.756	-0.866	45.916	0.030	0.030	0.000	0.000	0.000	0.000
110	B	159	LYS	1	0.946	0.977	40.492	-0.041	-0.041	0.000	0.000	0.000	0.000
111	B	160	THR	0	0.090	0.059	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	161	LEU	0	0.112	0.058	48.066	0.001	0.001	0.000	0.000	0.000	0.000
113	B	162	LYS	1	1.018	1.002	49.500	-0.021	-0.021	0.000	0.000	0.000	0.000
114	B	163	TRP	0	-0.013	-0.040	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	164	LEU	0	0.031	0.003	44.676	0.000	0.000	0.000	0.000	0.000	0.000
116	B	165	GLU	-1	-0.876	-0.938	45.943	0.024	0.024	0.000	0.000	0.000	0.000
117	B	166	LYS	1	0.955	0.977	48.218	-0.022	-0.022	0.000	0.000	0.000	0.000
118	B	167	LYS	1	0.776	0.867	39.701	-0.036	-0.036	0.000	0.000	0.000	0.000
119	B	168	VAL	0	-0.025	-0.010	43.065	0.001	0.001	0.000	0.000	0.000	0.000
120	B	169	ASN	0	0.026	0.015	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	170	GLN	0	0.022	0.000	42.377	0.001	0.001	0.000	0.000	0.000	0.000
122	B	171	THR	0	0.004	-0.042	40.373	0.000	0.000	0.000	0.000	0.000	0.000
123	B	172	VAL	0	0.027	0.041	42.796	0.000	0.000	0.000	0.000	0.000	0.000
124	B	173	VAL	0	-0.035	-0.037	45.527	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	174	ALA	0	-0.002	-0.002	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	175	LEU	0	-0.044	-0.011	39.179	0.000	0.000	0.000	0.000	0.000	0.000
127	B	176	LYS	1	0.944	0.985	42.709	-0.022	-0.022	0.000	0.000	0.000	0.000
128	B	177	ALA	0	-0.005	0.010	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	178	ASN	0	-0.038	-0.040	40.196	0.001	0.001	0.000	0.000	0.000	0.000
130	B	179	ASN	0	0.006	0.011	42.286	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	180	VAL	0	0.009	0.013	39.609	0.001	0.001	0.000	0.000	0.000	0.000
132	B	181	ASN	0	-0.038	-0.029	41.297	0.000	0.000	0.000	0.000	0.000	0.000
133	B	182	NME	0	0.049	0.041	41.553	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	266	ACE	0	0.016	0.000	49.557	0.000	0.000	0.000	0.000	0.000	0.000
135	B	267	LEU	0	-0.061	-0.017	44.783	0.001	0.001	0.000	0.000	0.000	0.000
136	B	268	LYS	1	0.944	0.966	43.831	-0.019	-0.019	0.000	0.000	0.000	0.000
137	B	269	THR	0	0.057	0.025	39.557	0.002	0.002	0.000	0.000	0.000	0.000
138	B	270	GLY	0	0.072	0.008	36.588	0.001	0.001	0.000	0.000	0.000	0.000
139	B	271	LYS	1	0.865	0.977	37.333	-0.029	-0.029	0.000	0.000	0.000	0.000
140	B	272	LYS	1	0.875	0.931	35.323	-0.033	-0.033	0.000	0.000	0.000	0.000
141	B	273	ASN	0	-0.089	-0.097	36.337	0.002	0.002	0.000	0.000	0.000	0.000
142	B	274	SER	0	0.030	0.023	35.918	0.001	0.001	0.000	0.000	0.000	0.000
143	B	275	LYN	0	0.018	0.020	28.758	0.002	0.002	0.000	0.000	0.000	0.000
144	B	276	MET	0	-0.048	0.016	34.435	0.000	0.000	0.000	0.000	0.000	0.000
145	B	277	THR	0	-0.023	-0.032	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	278	ALA	0	0.014	0.002	35.624	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	279	ALA	0	0.056	0.035	34.288	0.001	0.001	0.000	0.000	0.000	0.000
148	B	280	GLN	0	-0.026	0.001	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	281	LYS	1	0.776	0.878	39.716	-0.036	-0.036	0.000	0.000	0.000	0.000
150	B	282	ALA	0	0.017	0.016	39.435	0.000	0.000	0.000	0.000	0.000	0.000
151	B	283	NME	0	0.050	0.039	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:9:ACE )