FMO DATABASE

FMODB ID: GN151

Calculation Name: 4I98-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: C

ChEMBL ID:

UniProt ID: C1CMI6

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1475360.06408
FMO2-HF: Nuclear repulsion	1412589.399911
FMO2-HF: Total energy	-62770.664169
FMO2-MP2: Total energy	-62958.624092

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-10.846	-10.899	14.703	-5.882	-8.767	0.03

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.037

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	C	4	LEU	0	0.015	0.000	1.976	-6.867	-8.131	10.127	-3.937	-4.925	0.036
4	C	5	ALA	0	0.035	0.010	2.069	-5.371	-4.975	4.546	-1.882	-3.060	-0.005
5	C	6	LYS	1	0.943	0.983	3.324	1.735	2.550	0.030	-0.063	-0.782	-0.001
6	C	7	ILE	0	0.019	0.013	5.449	0.184	0.184	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.863	-0.902	6.816	-0.093	-0.093	0.000	0.000	0.000	0.000
8	C	9	ALA	0	0.001	0.008	7.454	-0.052	-0.052	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.006	-0.003	9.285	0.055	0.055	0.000	0.000	0.000	0.000
10	C	11	LEU	0	0.008	-0.015	11.276	0.039	0.039	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.058	-0.017	12.049	0.010	0.010	0.000	0.000	0.000	0.000
12	C	13	VAL	0	-0.055	-0.031	13.207	0.002	0.002	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.040	-0.008	15.590	0.009	0.009	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.041	0.027	16.624	0.006	0.006	0.000	0.000	0.000	0.000
15	C	16	GLU	-1	-0.978	-0.992	18.353	0.004	0.004	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.819	-0.909	21.104	-0.014	-0.014	0.000	0.000	0.000	0.000
17	C	18	GLY	0	-0.121	-0.057	17.843	0.010	0.010	0.000	0.000	0.000	0.000
18	C	19	ILE	0	0.016	-0.003	14.431	-0.020	-0.020	0.000	0.000	0.000	0.000
19	C	20	ARG	1	0.901	0.964	17.381	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.037	0.006	15.015	-0.012	-0.012	0.000	0.000	0.000	0.000
21	C	22	ARG	1	0.917	0.946	15.877	-0.053	-0.053	0.000	0.000	0.000	0.000
22	C	23	GLN	0	0.114	0.052	17.702	0.004	0.004	0.000	0.000	0.000	0.000
23	C	24	LEU	0	0.020	0.017	11.584	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	25	ALA	0	-0.014	-0.012	12.730	-0.031	-0.031	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.995	-0.993	14.357	-0.080	-0.080	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.008	0.009	12.493	-0.036	-0.036	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.074	-0.030	7.644	-0.160	-0.160	0.000	0.000	0.000	0.000
28	C	29	SER	0	-0.023	-0.013	10.606	-0.035	-0.035	0.000	0.000	0.000	0.000
29	C	30	LEU	0	-0.036	-0.013	8.222	0.066	0.066	0.000	0.000	0.000	0.000
30	C	31	PRO	0	0.019	0.013	12.681	-0.019	-0.019	0.000	0.000	0.000	0.000
31	C	32	PRO	0	0.089	0.024	14.440	0.068	0.068	0.000	0.000	0.000	0.000
32	C	33	THR	0	0.014	-0.004	15.665	0.020	0.020	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.032	-0.016	12.445	0.019	0.019	0.000	0.000	0.000	0.000
34	C	35	ILE	0	0.014	0.023	10.378	0.183	0.183	0.000	0.000	0.000	0.000
35	C	36	GLN	0	0.045	0.025	10.956	0.140	0.140	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.031	0.015	11.035	0.064	0.064	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.075	-0.034	6.483	0.136	0.136	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.029	0.007	8.302	0.054	0.054	0.000	0.000	0.000	0.000
39	C	40	GLY	0	0.041	0.039	10.527	-0.088	-0.088	0.000	0.000	0.000	0.000
40	C	41	LYS	1	0.929	0.969	7.483	-0.739	-0.739	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.049	-0.031	6.731	-0.077	-0.077	0.000	0.000	0.000	0.000
42	C	43	ALA	0	0.044	0.018	8.571	-0.137	-0.137	0.000	0.000	0.000	0.000
43	C	44	GLN	0	0.054	0.038	11.447	-0.020	-0.020	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.877	0.935	6.117	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	46	TYR	0	-0.055	-0.073	9.345	-0.021	-0.021	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.923	-0.952	12.697	0.113	0.113	0.000	0.000	0.000	0.000
47	C	48	LYS	1	0.859	0.944	12.219	-0.014	-0.014	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.897	-0.955	12.895	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	50	PRO	0	-0.032	-0.022	14.957	0.009	0.009	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.908	-0.940	16.718	0.007	0.007	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.071	-0.016	13.462	0.005	0.005	0.000	0.000	0.000	0.000
52	C	53	SER	0	0.005	-0.016	16.033	0.007	0.007	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.011	0.009	12.688	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	55	ALA	0	0.016	-0.007	15.483	0.007	0.007	0.000	0.000	0.000	0.000
55	C	56	LEU	0	-0.042	-0.014	11.749	0.003	0.003	0.000	0.000	0.000	0.000
56	C	57	ILE	0	0.015	0.013	15.408	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	58	GLU	-1	-0.945	-0.987	18.392	0.142	0.142	0.000	0.000	0.000	0.000
58	C	59	THR	0	0.021	0.052	20.083	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	60	SER	0	0.003	-0.042	22.923	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	61	GLY	0	0.001	0.030	22.641	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	62	ALA	0	-0.100	-0.059	19.541	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	63	TYR	0	0.010	-0.007	15.140	0.029	0.029	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.897	0.941	16.871	-0.056	-0.056	0.000	0.000	0.000	0.000
64	C	65	LEU	0	-0.013	-0.001	12.616	0.025	0.025	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.020	0.013	15.685	-0.028	-0.028	0.000	0.000	0.000	0.000
66	C	67	THR	0	0.008	-0.003	17.462	0.005	0.005	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.802	0.893	16.409	-0.063	-0.063	0.000	0.000	0.000	0.000
68	C	69	PRO	0	0.045	0.001	20.708	-0.008	-0.008	0.000	0.000	0.000	0.000
69	C	70	GLN	0	0.080	0.047	21.622	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	71	PHE	0	-0.026	-0.017	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.030	0.024	25.296	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	73	GLU	-1	-0.918	-0.970	27.527	0.014	0.014	0.000	0.000	0.000	0.000
73	C	74	ILE	0	-0.023	0.001	27.070	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	75	LEU	0	0.029	-0.005	23.259	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.870	0.972	27.750	-0.013	-0.013	0.000	0.000	0.000	0.000
76	C	77	GLU	-1	-0.937	-0.979	30.864	0.004	0.004	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.060	-0.040	26.005	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	79	SER	0	-0.013	-0.004	26.626	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.889	0.949	29.154	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.079	0.056	28.061	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	82	PRO	0	0.007	-0.019	30.004	0.003	0.003	0.000	0.000	0.000	0.000
82	C	83	ILE	0	0.033	0.024	26.248	0.000	0.000	0.000	0.000	0.000	0.000
83	C	84	ASN	0	-0.021	-0.015	26.569	0.001	0.001	0.000	0.000	0.000	0.000
84	C	85	GLN	0	-0.032	0.006	30.648	0.001	0.001	0.000	0.000	0.000	0.000
85	C	86	SER	0	0.022	0.013	34.314	0.002	0.002	0.000	0.000	0.000	0.000
86	C	87	LEU	0	0.035	0.009	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	88	SER	0	-0.030	-0.023	39.385	0.000	0.000	0.000	0.000	0.000	0.000
88	C	89	ARG	1	0.994	0.979	43.183	-0.011	-0.011	0.000	0.000	0.000	0.000
89	C	90	ALA	0	-0.014	-0.001	44.996	0.000	0.000	0.000	0.000	0.000	0.000
90	C	91	ALA	0	0.023	0.019	41.566	0.000	0.000	0.000	0.000	0.000	0.000
91	C	92	LEU	0	0.071	0.029	38.660	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	GLU	-1	-0.823	-0.900	41.789	0.014	0.014	0.000	0.000	0.000	0.000
93	C	94	THR	0	-0.080	-0.049	44.419	0.000	0.000	0.000	0.000	0.000	0.000
94	C	95	LEU	0	0.007	-0.009	36.910	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	SER	0	-0.005	0.000	40.813	0.001	0.001	0.000	0.000	0.000	0.000
96	C	97	ILE	0	-0.012	-0.011	41.810	0.001	0.001	0.000	0.000	0.000	0.000
97	C	98	ILE	0	-0.049	-0.019	40.914	0.000	0.000	0.000	0.000	0.000	0.000
98	C	99	ALA	0	0.011	-0.012	38.306	0.000	0.000	0.000	0.000	0.000	0.000
99	C	100	TYR	0	-0.005	0.017	39.091	0.001	0.001	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.816	0.915	41.972	-0.013	-0.013	0.000	0.000	0.000	0.000
101	C	102	GLN	0	0.034	0.054	37.814	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	103	PRO	0	0.011	0.004	43.026	0.001	0.001	0.000	0.000	0.000	0.000
103	C	104	ILE	0	0.007	0.008	44.166	0.000	0.000	0.000	0.000	0.000	0.000
104	C	105	THR	0	-0.002	-0.003	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.972	0.977	49.491	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	107	ILE	0	-0.018	-0.016	50.462	0.000	0.000	0.000	0.000	0.000	0.000
107	C	108	GLU	-1	-0.870	-0.930	50.862	0.008	0.008	0.000	0.000	0.000	0.000
108	C	109	ILE	0	0.039	0.027	46.404	0.000	0.000	0.000	0.000	0.000	0.000
109	C	110	ASP	-1	-0.776	-0.895	50.249	0.005	0.005	0.000	0.000	0.000	0.000
110	C	111	ALA	0	-0.045	-0.011	53.149	0.000	0.000	0.000	0.000	0.000	0.000
111	C	112	ILE	0	-0.028	-0.019	49.784	0.000	0.000	0.000	0.000	0.000	0.000
112	C	113	ARG	1	0.876	0.925	48.501	-0.007	-0.007	0.000	0.000	0.000	0.000
113	C	114	GLY	0	-0.008	0.016	51.931	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.031	-0.018	52.907	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	116	ASN	0	0.034	0.017	53.914	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	SER	0	0.021	-0.010	48.619	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	SER	0	-0.088	-0.044	48.648	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	GLY	0	0.021	0.012	48.529	0.000	0.000	0.000	0.000	0.000	0.000
119	C	120	ALA	0	-0.019	-0.007	45.107	0.000	0.000	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.035	0.010	43.924	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.024	0.026	43.497	0.000	0.000	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.957	0.985	40.508	-0.005	-0.005	0.000	0.000	0.000	0.000
123	C	124	LEU	0	0.005	-0.017	39.435	0.000	0.000	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.025	0.017	38.502	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	ALA	0	-0.068	-0.027	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	PHE	0	-0.075	-0.047	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	128	ASP	-1	-0.809	-0.898	31.962	0.003	0.003	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.008	0.068	33.517	0.002	0.002	0.000	0.000	0.000	0.000
129	C	130	ILE	0	-0.050	-0.022	35.623	0.002	0.002	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.987	0.990	34.910	-0.008	-0.008	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.939	-0.993	39.597	0.000	0.000	0.000	0.000	0.000	0.000
132	C	133	ASP	-1	-0.924	-0.949	40.053	0.004	0.004	0.000	0.000	0.000	0.000
133	C	134	GLY	0	0.008	0.009	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	135	LYS	1	0.894	0.953	45.277	0.000	0.000	0.000	0.000	0.000	0.000
135	C	136	LYS	1	0.993	0.986	48.914	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	137	GLU	-1	-0.970	-0.973	52.067	0.003	0.003	0.000	0.000	0.000	0.000
137	C	138	VAL	0	0.049	0.032	55.311	0.000	0.000	0.000	0.000	0.000	0.000
138	C	139	LEU	0	0.038	0.023	57.952	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	140	GLY	0	-0.049	-0.049	58.271	0.000	0.000	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.823	0.922	53.424	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.031	0.002	52.811	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	ASN	0	0.063	0.016	46.790	0.000	0.000	0.000	0.000	0.000	0.000
143	C	144	LEU	0	-0.050	-0.006	45.600	0.001	0.001	0.000	0.000	0.000	0.000
144	C	145	TYR	0	-0.045	-0.027	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	146	VAL	0	0.029	-0.007	38.787	0.001	0.001	0.000	0.000	0.000	0.000
146	C	147	THR	0	0.000	-0.004	34.969	0.000	0.000	0.000	0.000	0.000	0.000
147	C	148	THR	0	-0.132	-0.105	33.012	0.001	0.001	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.864	-0.941	28.306	0.020	0.020	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.049	0.016	28.209	0.005	0.005	0.000	0.000	0.000	0.000
150	C	151	PHE	0	-0.011	-0.014	30.150	0.002	0.002	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.024	0.000	28.349	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.826	-0.939	25.360	0.040	0.040	0.000	0.000	0.000	0.000
153	C	154	TYR	0	-0.066	-0.017	27.213	0.002	0.002	0.000	0.000	0.000	0.000
154	C	155	MET	0	-0.076	-0.039	30.001	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	156	GLY	0	-0.029	-0.007	26.321	0.003	0.003	0.000	0.000	0.000	0.000
156	C	157	ILE	0	-0.024	0.005	26.806	0.006	0.006	0.000	0.000	0.000	0.000
157	C	158	ASN	0	0.011	0.006	22.935	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.012	0.000	25.871	-0.009	-0.009	0.000	0.000	0.000	0.000
159	C	160	LEU	0	0.066	0.027	29.803	0.000	0.000	0.000	0.000	0.000	0.000
160	C	161	GLU	-1	-0.948	-0.989	33.021	0.039	0.039	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.936	-0.974	27.748	0.069	0.069	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.039	-0.003	32.387	0.000	0.000	0.000	0.000	0.000	0.000
163	C	164	PRO	0	-0.004	-0.007	35.060	0.000	0.000	0.000	0.000	0.000	0.000
164	C	165	VAL	0	0.018	0.000	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.047	-0.012	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	167	ASP	-1	-0.963	-0.977	41.965	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)