FMO DATABASE

FMODB ID: 3Q6JL

Calculation Name: 4I98-B-Xray372

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: 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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1463767.161983
FMO2-HF: Nuclear repulsion	1400523.1862
FMO2-HF: Total energy	-63243.975783
FMO2-MP2: Total energy	-63433.025605

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:2:SER)

Summations of interaction energy for fragment #1(B: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.
-16.92	-10.919	3.734	-4.041	-5.696	0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.008

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	4	LEU	0	0.023	0.010	2.895	-4.601	-0.995	0.493	-1.777	-2.323	0.010
4	B	5	ALA	0	0.029	0.023	2.321	-6.926	-5.347	3.227	-2.003	-2.803	0.014
5	B	6	LYS	1	0.966	0.980	3.569	-3.595	-2.779	0.014	-0.261	-0.570	0.001
6	B	7	ILE	0	0.008	-0.005	6.057	-0.148	-0.148	0.000	0.000	0.000	0.000
7	B	8	GLU	-1	-0.853	-0.882	6.961	-1.081	-1.081	0.000	0.000	0.000	0.000
8	B	9	ALA	0	0.023	0.019	8.071	-0.080	-0.080	0.000	0.000	0.000	0.000
9	B	10	LEU	0	-0.009	-0.007	9.857	0.027	0.027	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.043	-0.032	10.785	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	12	PHE	0	-0.034	-0.020	12.504	-0.030	-0.030	0.000	0.000	0.000	0.000
12	B	13	VAL	0	-0.021	-0.016	13.929	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.044	-0.008	16.080	0.012	0.012	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.013	0.023	17.826	0.005	0.005	0.000	0.000	0.000	0.000
15	B	16	GLU	-1	-0.934	-0.974	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.890	-0.952	22.221	0.052	0.052	0.000	0.000	0.000	0.000
17	B	18	GLY	0	-0.011	-0.006	18.895	0.019	0.019	0.000	0.000	0.000	0.000
18	B	19	ILE	0	-0.010	0.001	14.677	0.008	0.008	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.902	0.955	18.099	-0.151	-0.151	0.000	0.000	0.000	0.000
20	B	21	VAL	0	0.062	0.040	15.763	0.033	0.033	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.935	0.941	16.392	-0.244	-0.244	0.000	0.000	0.000	0.000
22	B	23	GLN	0	0.088	0.049	17.666	0.010	0.010	0.000	0.000	0.000	0.000
23	B	24	LEU	0	0.027	0.011	11.492	0.020	0.020	0.000	0.000	0.000	0.000
24	B	25	ALA	0	-0.057	-0.029	13.228	0.062	0.062	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.956	-0.978	14.283	0.337	0.337	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.002	0.002	13.508	0.012	0.012	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.053	-0.036	8.178	0.030	0.030	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.025	0.008	10.724	0.171	0.171	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.009	-0.014	7.970	0.191	0.191	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.013	0.021	12.734	-0.109	-0.109	0.000	0.000	0.000	0.000
31	B	32	PRO	0	0.074	0.010	14.333	0.078	0.078	0.000	0.000	0.000	0.000
32	B	33	THR	0	0.015	0.001	15.811	0.015	0.015	0.000	0.000	0.000	0.000
33	B	34	GLY	0	0.026	0.019	12.171	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.019	0.036	10.217	0.115	0.115	0.000	0.000	0.000	0.000
35	B	36	GLN	0	0.076	0.035	12.133	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	37	GLN	0	0.030	0.024	12.792	0.043	0.043	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.091	-0.062	8.107	0.130	0.130	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.036	0.018	9.531	0.038	0.038	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.028	0.026	11.590	-0.122	-0.122	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.883	0.928	9.494	-1.047	-1.047	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.018	-0.007	6.581	-0.085	-0.085	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.044	0.027	9.175	-0.197	-0.197	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.015	-0.016	12.500	-0.111	-0.111	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.863	0.959	6.960	0.726	0.726	0.000	0.000	0.000	0.000
45	B	46	TYR	0	-0.069	-0.076	9.368	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	47	GLU	-1	-0.875	-0.932	12.765	-0.054	-0.054	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.880	0.930	13.144	0.002	0.002	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.895	-0.949	12.287	-0.534	-0.534	0.000	0.000	0.000	0.000
49	B	50	PRO	0	-0.019	-0.007	14.989	0.019	0.019	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.883	-0.941	15.745	-0.337	-0.337	0.000	0.000	0.000	0.000
51	B	52	SER	0	-0.082	-0.013	12.726	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	53	SER	0	0.013	-0.008	15.084	0.045	0.045	0.000	0.000	0.000	0.000
53	B	54	LEU	0	-0.032	-0.011	12.362	0.041	0.041	0.000	0.000	0.000	0.000
54	B	55	ALA	0	0.017	0.012	14.915	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	56	LEU	0	-0.037	-0.009	12.237	0.005	0.005	0.000	0.000	0.000	0.000
56	B	57	ILE	0	-0.007	-0.007	15.583	0.016	0.016	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.847	-0.928	18.419	0.200	0.200	0.000	0.000	0.000	0.000
58	B	59	THR	0	-0.021	-0.008	20.393	-0.028	-0.028	0.000	0.000	0.000	0.000
59	B	60	SER	0	0.051	0.035	23.668	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.042	-0.038	22.068	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	62	ALA	0	-0.062	-0.019	20.309	0.032	0.032	0.000	0.000	0.000	0.000
62	B	63	TYR	0	-0.007	-0.019	15.464	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	64	ARG	1	0.943	0.952	16.837	-0.058	-0.058	0.000	0.000	0.000	0.000
64	B	65	LEU	0	0.020	0.011	12.313	0.018	0.018	0.000	0.000	0.000	0.000
65	B	66	VAL	0	-0.001	0.002	16.396	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	67	THR	0	0.055	0.027	17.845	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.842	0.910	16.701	0.148	0.148	0.000	0.000	0.000	0.000
68	B	69	PRO	0	0.068	0.011	20.976	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	70	GLN	0	-0.024	0.006	21.819	0.010	0.010	0.000	0.000	0.000	0.000
70	B	71	PHE	0	0.017	-0.009	20.272	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.007	-0.002	25.335	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.823	-0.907	27.882	-0.060	-0.060	0.000	0.000	0.000	0.000
73	B	74	ILE	0	0.005	0.007	25.744	0.000	0.000	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.012	-0.001	23.776	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	76	LYS	1	0.887	0.929	27.986	0.054	0.054	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.809	-0.885	31.482	-0.073	-0.073	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.045	0.028	27.620	0.000	0.000	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.135	-0.076	30.960	0.003	0.003	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.837	0.908	32.492	0.076	0.076	0.000	0.000	0.000	0.000
80	B	81	ALA	0	-0.015	0.011	33.821	0.002	0.002	0.000	0.000	0.000	0.000
81	B	82	PRO	0	0.024	-0.012	35.707	0.002	0.002	0.000	0.000	0.000	0.000
82	B	83	ILE	0	0.005	0.004	33.727	0.004	0.004	0.000	0.000	0.000	0.000
83	B	84	ASN	0	0.012	0.000	30.055	0.002	0.002	0.000	0.000	0.000	0.000
84	B	85	GLN	0	-0.042	-0.009	34.406	0.006	0.006	0.000	0.000	0.000	0.000
85	B	86	SER	0	-0.043	-0.006	37.176	0.006	0.006	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.014	-0.002	36.217	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	88	SER	0	0.014	0.013	31.290	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	89	ARG	1	1.007	0.979	30.508	0.104	0.104	0.000	0.000	0.000	0.000
89	B	90	ALA	0	0.039	0.030	29.754	0.003	0.003	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.010	0.010	31.900	0.008	0.008	0.000	0.000	0.000	0.000
91	B	92	LEU	0	0.067	0.034	34.437	0.006	0.006	0.000	0.000	0.000	0.000
92	B	93	GLU	-1	-0.836	-0.894	32.112	-0.041	-0.041	0.000	0.000	0.000	0.000
93	B	94	THR	0	-0.023	-0.035	33.414	0.006	0.006	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.007	0.000	35.771	0.004	0.004	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.039	-0.018	38.612	0.003	0.003	0.000	0.000	0.000	0.000
96	B	97	ILE	0	0.035	0.012	35.562	0.003	0.003	0.000	0.000	0.000	0.000
97	B	98	ILE	0	-0.047	-0.017	37.785	0.004	0.004	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.036	0.021	41.224	0.002	0.002	0.000	0.000	0.000	0.000
99	B	100	TYR	0	-0.015	-0.017	43.386	0.001	0.001	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.801	0.893	40.740	0.003	0.003	0.000	0.000	0.000	0.000
101	B	102	GLN	0	0.045	0.083	43.474	0.002	0.002	0.000	0.000	0.000	0.000
102	B	103	PRO	0	0.004	-0.007	44.211	0.000	0.000	0.000	0.000	0.000	0.000
103	B	104	ILE	0	-0.015	0.004	38.271	0.002	0.002	0.000	0.000	0.000	0.000
104	B	105	THR	0	-0.008	-0.027	37.132	0.002	0.002	0.000	0.000	0.000	0.000
105	B	106	ARG	1	0.895	0.927	27.265	-0.040	-0.040	0.000	0.000	0.000	0.000
106	B	107	ILE	0	-0.019	-0.022	31.490	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.784	-0.852	32.944	0.026	0.026	0.000	0.000	0.000	0.000
108	B	109	ILE	0	0.037	0.019	33.725	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.786	-0.876	29.188	0.012	0.012	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.045	-0.020	30.480	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.029	-0.003	32.195	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.868	0.919	28.428	0.029	0.029	0.000	0.000	0.000	0.000
113	B	114	GLY	0	-0.040	0.012	28.685	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	115	VAL	0	-0.076	-0.057	24.596	0.007	0.007	0.000	0.000	0.000	0.000
115	B	116	ASN	0	0.074	0.042	24.518	0.009	0.009	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.080	-0.060	26.670	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	118	SER	0	0.020	0.006	27.410	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	119	GLY	0	0.069	0.034	28.221	0.001	0.001	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.057	-0.023	29.169	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	121	LEU	0	0.011	0.003	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	122	ALA	0	0.007	0.008	31.662	0.002	0.002	0.000	0.000	0.000	0.000
122	B	123	LYS	1	0.904	0.963	33.212	0.054	0.054	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.015	-0.006	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	125	GLN	0	0.032	0.028	37.160	0.002	0.002	0.000	0.000	0.000	0.000
125	B	126	ALA	0	-0.046	-0.016	36.701	0.001	0.001	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.074	-0.046	37.924	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.834	-0.916	41.182	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	129	LEU	0	-0.011	0.017	40.334	0.000	0.000	0.000	0.000	0.000	0.000
129	B	130	ILE	0	-0.018	-0.027	37.660	0.001	0.001	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.909	0.965	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	132	GLU	-1	-0.879	-0.915	38.334	0.024	0.024	0.000	0.000	0.000	0.000
132	B	133	ASP	-1	-0.924	-0.962	42.473	0.011	0.011	0.000	0.000	0.000	0.000
133	B	134	GLY	0	0.033	0.025	45.005	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	LYS	1	0.808	0.872	39.143	-0.042	-0.042	0.000	0.000	0.000	0.000
135	B	136	LYS	1	0.890	0.940	40.620	-0.028	-0.028	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.802	-0.864	42.574	0.043	0.043	0.000	0.000	0.000	0.000
137	B	138	VAL	0	-0.005	-0.011	39.830	0.001	0.001	0.000	0.000	0.000	0.000
138	B	139	LEU	0	0.012	0.003	36.743	0.001	0.001	0.000	0.000	0.000	0.000
139	B	140	GLY	0	-0.003	-0.009	37.000	0.002	0.002	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.771	0.869	37.898	-0.043	-0.043	0.000	0.000	0.000	0.000
141	B	142	PRO	0	0.029	0.016	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	143	ASN	0	0.008	-0.012	37.555	0.002	0.002	0.000	0.000	0.000	0.000
143	B	144	LEU	0	-0.021	-0.006	38.884	0.001	0.001	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.063	-0.058	36.486	0.001	0.001	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.003	-0.015	41.163	0.000	0.000	0.000	0.000	0.000	0.000
146	B	147	THR	0	0.008	-0.011	43.703	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.073	-0.056	44.700	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.856	-0.944	47.367	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	150	TYR	0	0.015	0.012	44.789	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.009	-0.013	44.871	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.004	0.002	47.067	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.854	-0.929	50.430	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.084	-0.032	42.546	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	155	MET	0	-0.088	-0.039	44.775	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	156	GLY	0	-0.062	-0.020	48.539	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.094	-0.048	50.674	0.000	0.000	0.000	0.000	0.000	0.000
157	B	158	ASN	0	-0.063	-0.040	53.587	0.001	0.001	0.000	0.000	0.000	0.000
158	B	159	HIS	0	0.011	-0.017	54.534	0.001	0.001	0.000	0.000	0.000	0.000
159	B	160	LEU	0	-0.002	0.009	48.615	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.907	-0.951	51.524	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	162	GLU	-1	-0.885	-0.943	53.894	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.055	-0.013	47.351	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	PRO	0	-0.017	-0.008	48.604	0.001	0.001	0.000	0.000	0.000	0.000
164	B	165	VAL	0	0.027	0.023	49.165	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	ILE	0	-0.039	-0.029	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.963	-0.979	48.282	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	168	GLU	-1	-0.992	-0.976	43.813	-0.019	-0.019	0.000	0.000	0.000	0.000

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