FMO DATABASE

FMODB ID: K37Q3

Calculation Name: 4I98-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: B

ChEMBL ID:

UniProt ID: C1CMI6

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	169
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1469727.162958
FMO2-HF: Nuclear repulsion	1406313.732634
FMO2-HF: Total energy	-63413.430324
FMO2-MP2: Total energy	-63603.163381

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:1:ACE )

Summations of interaction energy for fragment #1(B:1: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.
1.322	2.265	-0.006	-0.423	-0.515	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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	3	THR	0	0.027	0.012	3.845	0.929	1.771	-0.006	-0.405	-0.432	-0.001
4	B	4	LEU	0	0.034	0.011	6.910	0.246	0.246	0.000	0.000	0.000	0.000
5	B	5	ALA	0	0.023	0.024	5.773	0.191	0.191	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.958	0.974	3.975	-0.862	-0.761	0.000	-0.018	-0.083	0.000
7	B	7	ILE	0	0.022	0.005	8.326	0.106	0.106	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.857	-0.879	11.208	-0.285	-0.285	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.022	0.019	10.714	0.057	0.057	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.006	-0.006	12.264	0.038	0.038	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.046	-0.034	14.694	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.040	-0.022	15.602	0.015	0.015	0.000	0.000	0.000	0.000
13	B	13	VAL	0	-0.030	-0.018	16.013	0.014	0.014	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.036	-0.005	18.537	0.010	0.010	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.010	0.022	20.687	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.983	-1.005	22.761	-0.050	-0.050	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.886	-0.925	24.514	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	18	GLY	0	-0.035	-0.029	22.444	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	19	ILE	0	-0.002	-0.002	17.231	0.009	0.009	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.916	0.972	21.255	0.034	0.034	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.070	0.038	18.730	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.927	0.938	18.695	0.029	0.029	0.000	0.000	0.000	0.000
23	B	23	GLN	0	0.091	0.049	19.585	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	LEU	0	0.017	0.006	14.525	0.011	0.011	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.044	-0.026	14.847	0.011	0.011	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.948	-0.972	15.296	0.040	0.040	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.019	-0.005	14.895	0.021	0.021	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.053	-0.034	9.654	0.037	0.037	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.024	0.010	11.055	0.027	0.027	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.011	-0.018	9.363	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.003	0.022	13.774	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.083	0.012	16.446	-0.028	-0.028	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.025	0.003	18.540	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.016	0.013	14.836	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	35	ILE	0	0.015	0.021	12.916	-0.046	-0.046	0.000	0.000	0.000	0.000
36	B	36	GLN	0	0.053	0.015	15.106	-0.015	-0.015	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.004	0.003	16.339	-0.048	-0.048	0.000	0.000	0.000	0.000
38	B	38	SER	0	-0.072	-0.041	12.349	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	39	LEU	0	0.030	0.013	14.295	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.025	0.024	16.604	0.010	0.010	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.916	0.945	14.346	0.388	0.388	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.025	-0.011	12.723	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.033	0.021	15.125	0.016	0.016	0.000	0.000	0.000	0.000
44	B	44	GLN	0	0.002	-0.004	18.540	0.015	0.015	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.893	0.967	12.120	0.479	0.479	0.000	0.000	0.000	0.000
46	B	46	TYR	0	-0.057	-0.079	14.436	0.019	0.019	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.971	-0.985	19.123	-0.133	-0.133	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.902	0.950	18.455	0.280	0.280	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.891	-0.940	19.067	-0.204	-0.204	0.000	0.000	0.000	0.000
50	B	50	PRO	0	-0.029	-0.007	21.136	0.007	0.007	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.878	-0.943	21.091	-0.128	-0.128	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.088	-0.017	18.198	0.008	0.008	0.000	0.000	0.000	0.000
53	B	53	SER	0	0.010	-0.008	20.746	0.005	0.005	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.008	-0.002	17.958	0.015	0.015	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.021	-0.019	20.877	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.019	0.003	17.741	0.008	0.008	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.011	-0.004	21.222	0.003	0.003	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.842	-0.935	23.347	-0.083	-0.083	0.000	0.000	0.000	0.000
59	B	59	THR	0	-0.029	-0.012	25.328	0.006	0.006	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.034	0.023	28.250	0.007	0.007	0.000	0.000	0.000	0.000
61	B	61	GLY	0	-0.064	-0.049	26.139	0.007	0.007	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.054	-0.014	24.129	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.004	0.000	19.959	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	ARG	1	1.003	0.981	21.007	0.076	0.076	0.000	0.000	0.000	0.000
65	B	65	LEU	0	0.007	0.006	16.856	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.009	0.011	21.200	0.017	0.017	0.000	0.000	0.000	0.000
67	B	67	THR	0	0.030	0.013	23.267	-0.013	-0.013	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.882	0.934	22.198	0.168	0.168	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.078	0.020	26.866	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	GLN	0	-0.011	0.009	27.932	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.010	-0.009	26.048	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	ALA	0	-0.008	-0.011	30.846	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.902	-0.952	33.309	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.017	0.013	30.734	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.025	-0.010	28.624	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.984	0.994	32.734	0.042	0.042	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.894	-0.914	36.292	-0.030	-0.030	0.000	0.000	0.000	0.000
78	B	78	TYR	0	0.038	0.024	31.282	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	SER	0	-0.159	-0.107	35.076	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.922	0.953	36.596	0.029	0.029	0.000	0.000	0.000	0.000
81	B	81	ALA	0	0.009	0.026	37.428	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.008	-0.012	39.379	0.001	0.001	0.000	0.000	0.000	0.000
83	B	83	ILE	0	0.025	0.003	36.263	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.010	-0.008	33.453	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.032	0.000	37.705	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	86	SER	0	-0.034	-0.003	40.289	0.002	0.002	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.013	-0.002	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.008	0.016	34.055	0.002	0.002	0.000	0.000	0.000	0.000
89	B	89	ARG	1	1.024	0.985	31.912	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.024	0.005	32.081	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	ALA	0	0.010	0.000	34.238	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.072	0.034	37.050	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	GLU	-1	-0.854	-0.915	33.843	0.006	0.006	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.013	-0.014	35.706	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.002	-0.006	38.072	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.037	-0.021	40.529	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	ILE	0	0.037	0.010	37.365	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.047	-0.018	40.730	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.016	0.004	43.470	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.010	0.005	45.110	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.873	0.930	42.229	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	GLN	0	0.005	0.031	45.549	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.005	-0.012	46.546	0.001	0.001	0.000	0.000	0.000	0.000
104	B	104	ILE	0	0.027	0.027	39.953	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	THR	0	-0.006	0.005	39.442	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	106	ARG	1	0.946	0.979	30.760	0.021	0.021	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.023	-0.020	33.583	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.838	-0.940	34.830	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.042	0.018	35.871	0.002	0.002	0.000	0.000	0.000	0.000
110	B	110	ASP	-1	-0.793	-0.892	31.204	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.049	-0.022	32.197	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.043	-0.005	33.730	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.860	0.952	30.828	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	GLY	0	-0.035	0.018	29.985	0.002	0.002	0.000	0.000	0.000	0.000
115	B	115	VAL	0	-0.081	-0.055	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.097	0.051	27.117	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	117	SER	0	-0.093	-0.093	28.967	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	SER	0	0.014	-0.010	31.105	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	GLY	0	0.057	0.029	31.399	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.042	-0.014	32.587	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	LEU	0	0.017	0.003	34.915	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	ALA	0	0.013	0.012	35.259	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.926	0.969	36.187	0.023	0.023	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.012	-0.005	38.582	0.001	0.001	0.000	0.000	0.000	0.000
125	B	125	GLN	0	0.033	0.032	40.704	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	ALA	0	-0.047	-0.019	40.812	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	PHE	0	-0.078	-0.046	41.173	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.836	-0.918	44.913	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.001	0.012	43.506	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ILE	0	-0.023	-0.026	40.797	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.955	0.975	45.377	0.008	0.008	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.974	-0.992	42.228	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	133	ASP	-1	-0.948	-0.986	45.788	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	134	GLY	0	0.042	0.040	48.236	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.866	0.910	43.767	0.015	0.015	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.941	0.998	42.723	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.788	-0.888	45.167	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	138	VAL	0	-0.019	-0.015	41.776	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	LEU	0	0.003	-0.005	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	GLY	0	-0.008	-0.011	39.738	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.784	0.898	40.683	0.009	0.009	0.000	0.000	0.000	0.000
142	B	142	PRO	0	0.005	0.015	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ASN	0	0.063	0.008	40.641	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.034	-0.007	41.694	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	TYR	0	-0.026	-0.020	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.003	-0.005	43.960	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.004	0.023	46.493	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	148	THR	0	-0.071	-0.055	47.903	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	ASP	-1	-0.881	-0.942	50.438	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	150	TYR	0	-0.002	0.003	48.286	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	PHE	0	-0.021	-0.020	46.978	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	LEU	0	0.001	0.004	49.981	0.001	0.001	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.851	-0.926	53.127	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.095	-0.035	44.954	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	MET	0	-0.091	-0.043	47.200	0.001	0.001	0.000	0.000	0.000	0.000
156	B	156	GLY	0	-0.059	-0.019	51.080	0.001	0.001	0.000	0.000	0.000	0.000
157	B	157	ILE	0	-0.064	-0.034	53.071	0.001	0.001	0.000	0.000	0.000	0.000
158	B	158	ASN	0	-0.043	-0.023	56.041	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	159	HIS	0	0.036	0.016	56.875	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	LEU	0	0.000	0.001	50.851	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.952	-0.982	53.607	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	GLU	-1	-0.927	-0.967	55.962	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.057	-0.018	49.261	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	PRO	0	-0.039	-0.022	50.379	0.001	0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.024	0.011	50.794	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.036	-0.026	46.240	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	ASP	-1	-0.964	-0.982	49.386	0.009	0.009	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.964	-0.963	44.602	0.014	0.014	0.000	0.000	0.000	0.000
169	B	169	NME	0	-0.032	-0.020	46.749	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:1:ACE )