FMO DATABASE

FMODB ID: 764YK

Calculation Name: 4I6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6J

Chain ID: C

ChEMBL ID:

UniProt ID: Q9R194

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1015679.854994
FMO2-HF: Nuclear repulsion	963172.389729
FMO2-HF: Total energy	-52507.465265
FMO2-MP2: Total energy	-52659.855553

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:3:SER)

Summations of interaction energy for fragment #1(C:3: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.
-30.303	-38.055	33.552	-13.938	-11.862	-0.012

Interaction energy analysis for fragmet #1(C:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.031

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

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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	5	LYS	1	0.872	0.917	3.820	-0.871	0.657	-0.023	-0.810	-0.696	0.004
4	C	6	LEU	0	-0.037	-0.022	6.909	-0.071	-0.071	0.000	0.000	0.000	0.000
5	C	7	GLN	0	-0.008	-0.002	10.300	-0.030	-0.030	0.000	0.000	0.000	0.000
6	C	8	SER	0	-0.024	0.009	13.809	0.012	0.012	0.000	0.000	0.000	0.000
7	C	9	SER	0	-0.018	-0.001	16.815	-0.016	-0.016	0.000	0.000	0.000	0.000
8	C	10	ASP	-1	-0.940	-0.959	20.457	0.132	0.132	0.000	0.000	0.000	0.000
9	C	11	GLY	0	-0.005	0.001	19.899	0.004	0.004	0.000	0.000	0.000	0.000
10	C	12	GLU	-1	-0.980	-1.022	16.656	0.195	0.195	0.000	0.000	0.000	0.000
11	C	13	ILE	0	-0.024	-0.011	14.365	0.009	0.009	0.000	0.000	0.000	0.000
12	C	14	PHE	0	0.012	0.004	10.574	0.008	0.008	0.000	0.000	0.000	0.000
13	C	15	GLU	-1	-0.854	-0.918	6.548	1.016	1.016	0.000	0.000	0.000	0.000
14	C	16	VAL	0	-0.026	-0.012	5.034	-0.462	-0.346	-0.001	-0.017	-0.098	0.000
15	C	17	ASP	-1	-0.855	-0.891	1.750	-21.812	-26.911	27.896	-16.021	-6.776	-0.044
16	C	18	VAL	0	-0.010	-0.017	2.533	-0.400	-5.021	2.119	4.919	-2.417	0.022
17	C	19	GLU	-1	-0.978	-0.975	1.863	-7.347	-7.077	3.562	-1.997	-1.835	0.006
18	C	20	ILE	0	0.008	0.001	4.531	-0.626	-0.572	-0.001	-0.012	-0.040	0.000
19	C	21	ALA	0	0.032	0.039	5.976	-0.163	-0.163	0.000	0.000	0.000	0.000
20	C	22	LYS	1	0.943	0.953	7.861	0.079	0.079	0.000	0.000	0.000	0.000
21	C	23	GLN	0	-0.023	-0.030	9.659	-0.081	-0.081	0.000	0.000	0.000	0.000
22	C	24	SER	0	0.028	0.024	8.533	-0.174	-0.174	0.000	0.000	0.000	0.000
23	C	25	VAL	0	0.071	0.017	11.238	0.054	0.054	0.000	0.000	0.000	0.000
24	C	26	THR	0	-0.007	0.031	14.417	0.026	0.026	0.000	0.000	0.000	0.000
25	C	27	ILE	0	-0.037	-0.023	11.160	-0.017	-0.017	0.000	0.000	0.000	0.000
26	C	28	LYS	1	0.830	0.894	10.779	-0.503	-0.503	0.000	0.000	0.000	0.000
27	C	29	THR	0	-0.078	-0.042	12.476	-0.100	-0.100	0.000	0.000	0.000	0.000
28	C	30	MET	0	0.013	0.011	13.289	-0.061	-0.061	0.000	0.000	0.000	0.000
29	C	31	LEU	0	0.012	-0.005	9.274	-0.046	-0.046	0.000	0.000	0.000	0.000
30	C	32	GLU	-1	-0.913	-0.932	11.900	0.448	0.448	0.000	0.000	0.000	0.000
31	C	33	ASP	-1	-0.968	-0.973	13.203	0.103	0.103	0.000	0.000	0.000	0.000
32	C	44	PRO	0	-0.030	-0.005	8.503	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	45	VAL	0	-0.001	-0.026	11.165	-0.042	-0.042	0.000	0.000	0.000	0.000
34	C	46	PRO	0	-0.047	-0.015	12.124	-0.025	-0.025	0.000	0.000	0.000	0.000
35	C	47	LEU	0	0.013	0.007	13.051	0.004	0.004	0.000	0.000	0.000	0.000
36	C	48	PRO	0	0.046	0.021	15.962	-0.024	-0.024	0.000	0.000	0.000	0.000
37	C	49	ASN	0	-0.014	-0.035	19.059	0.013	0.013	0.000	0.000	0.000	0.000
38	C	50	VAL	0	0.065	0.049	17.302	0.000	0.000	0.000	0.000	0.000	0.000
39	C	51	ASN	0	0.018	0.000	18.122	-0.016	-0.016	0.000	0.000	0.000	0.000
40	C	52	ALA	0	0.094	0.054	15.323	0.032	0.032	0.000	0.000	0.000	0.000
41	C	53	ALA	0	-0.018	0.003	15.674	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	54	ILE	0	-0.033	-0.049	15.668	-0.015	-0.015	0.000	0.000	0.000	0.000
43	C	55	LEU	0	0.014	0.007	9.832	0.029	0.029	0.000	0.000	0.000	0.000
44	C	56	LYS	1	1.007	0.992	12.565	0.021	0.021	0.000	0.000	0.000	0.000
45	C	57	LYN	0	-0.022	0.021	14.015	-0.023	-0.023	0.000	0.000	0.000	0.000
46	C	58	VAL	0	0.063	0.018	11.873	-0.028	-0.028	0.000	0.000	0.000	0.000
47	C	59	ILE	0	-0.020	-0.009	8.330	0.019	0.019	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.117	-0.030	12.370	-0.053	-0.053	0.000	0.000	0.000	0.000
49	C	61	TRP	0	-0.005	-0.021	15.558	-0.016	-0.016	0.000	0.000	0.000	0.000
50	C	62	CYS	0	-0.056	-0.023	12.809	0.010	0.010	0.000	0.000	0.000	0.000
51	C	63	THR	0	0.020	0.009	12.657	-0.016	-0.016	0.000	0.000	0.000	0.000
52	C	64	HIS	0	-0.025	0.008	14.728	-0.022	-0.022	0.000	0.000	0.000	0.000
53	C	85	ILE	0	0.002	-0.007	28.390	0.002	0.002	0.000	0.000	0.000	0.000
54	C	86	PRO	0	-0.043	-0.017	24.410	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	87	VAL	0	-0.007	-0.004	25.545	0.007	0.007	0.000	0.000	0.000	0.000
56	C	88	TRP	0	0.058	-0.001	18.034	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	89	ASP	-1	-0.795	-0.901	22.880	0.065	0.065	0.000	0.000	0.000	0.000
58	C	90	GLN	0	0.032	0.008	24.680	0.000	0.000	0.000	0.000	0.000	0.000
59	C	91	GLU	-1	-1.026	-1.007	24.297	0.007	0.007	0.000	0.000	0.000	0.000
60	C	92	PHE	0	0.014	-0.011	20.739	0.003	0.003	0.000	0.000	0.000	0.000
61	C	93	LEU	0	-0.014	0.012	23.760	0.010	0.010	0.000	0.000	0.000	0.000
62	C	94	LYS	1	0.898	0.968	25.945	-0.033	-0.033	0.000	0.000	0.000	0.000
63	C	95	VAL	0	-0.020	-0.007	24.893	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	96	ASP	-1	-0.843	-0.905	28.364	0.073	0.073	0.000	0.000	0.000	0.000
65	C	97	GLN	0	0.007	-0.006	29.562	0.003	0.003	0.000	0.000	0.000	0.000
66	C	98	GLY	0	0.023	0.013	30.487	0.005	0.005	0.000	0.000	0.000	0.000
67	C	99	THR	0	0.013	-0.023	24.499	0.010	0.010	0.000	0.000	0.000	0.000
68	C	100	LEU	0	-0.047	-0.022	25.660	0.010	0.010	0.000	0.000	0.000	0.000
69	C	101	PHE	0	-0.036	-0.025	26.897	0.007	0.007	0.000	0.000	0.000	0.000
70	C	102	GLU	-1	-0.857	-0.940	22.446	0.180	0.180	0.000	0.000	0.000	0.000
71	C	103	LEU	0	0.024	0.010	20.827	0.014	0.014	0.000	0.000	0.000	0.000
72	C	104	ILE	0	-0.027	-0.014	22.351	0.016	0.016	0.000	0.000	0.000	0.000
73	C	105	LEU	0	-0.017	0.000	24.345	0.009	0.009	0.000	0.000	0.000	0.000
74	C	106	ALA	0	-0.007	-0.002	19.598	0.012	0.012	0.000	0.000	0.000	0.000
75	C	107	ALA	0	-0.067	-0.033	20.000	0.027	0.027	0.000	0.000	0.000	0.000
76	C	108	ASN	0	-0.055	-0.023	20.274	0.010	0.010	0.000	0.000	0.000	0.000
77	C	109	TYR	0	-0.005	-0.014	18.786	0.022	0.022	0.000	0.000	0.000	0.000
78	C	110	LEU	0	-0.080	-0.020	12.715	0.037	0.037	0.000	0.000	0.000	0.000
79	C	111	ASP	-1	-0.876	-0.953	17.480	0.253	0.253	0.000	0.000	0.000	0.000
80	C	112	ILE	0	0.070	0.044	17.102	0.026	0.026	0.000	0.000	0.000	0.000
81	C	113	LYS	1	0.924	0.970	19.409	-0.159	-0.159	0.000	0.000	0.000	0.000
82	C	114	GLY	0	-0.007	-0.006	20.590	-0.023	-0.023	0.000	0.000	0.000	0.000
83	C	115	LEU	0	0.060	0.010	17.152	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	116	LEU	0	0.030	0.034	20.826	-0.009	-0.009	0.000	0.000	0.000	0.000
85	C	117	ASP	-1	-0.809	-0.894	23.340	0.081	0.081	0.000	0.000	0.000	0.000
86	C	118	VAL	0	-0.024	0.013	22.683	-0.014	-0.014	0.000	0.000	0.000	0.000
87	C	119	THR	0	0.010	-0.003	23.604	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	120	CYS	0	-0.010	-0.006	26.141	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	121	LYS	1	0.795	0.868	27.336	-0.092	-0.092	0.000	0.000	0.000	0.000
90	C	122	THR	0	-0.056	-0.022	28.187	-0.010	-0.010	0.000	0.000	0.000	0.000
91	C	123	VAL	0	0.074	0.027	30.402	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	124	ALA	0	0.016	0.016	32.677	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	125	ASN	0	-0.062	-0.036	32.976	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	126	MET	0	-0.036	-0.004	32.458	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	127	ILE	0	0.020	0.015	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	128	LYS	1	0.827	0.912	36.255	-0.050	-0.050	0.000	0.000	0.000	0.000
97	C	129	GLY	0	0.029	0.007	40.745	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	130	LYS	1	0.834	0.941	41.043	-0.040	-0.040	0.000	0.000	0.000	0.000
99	C	131	THR	0	0.024	0.008	44.704	0.000	0.000	0.000	0.000	0.000	0.000
100	C	132	PRO	0	0.068	0.005	45.419	0.002	0.002	0.000	0.000	0.000	0.000
101	C	133	GLU	-1	-0.851	-0.916	45.516	0.040	0.040	0.000	0.000	0.000	0.000
102	C	134	GLU	-1	-0.875	-0.935	44.739	0.035	0.035	0.000	0.000	0.000	0.000
103	C	135	ILE	0	-0.032	-0.016	40.002	0.001	0.001	0.000	0.000	0.000	0.000
104	C	136	ARG	1	0.816	0.892	41.047	-0.038	-0.038	0.000	0.000	0.000	0.000
105	C	137	LYS	1	0.981	0.994	42.443	-0.034	-0.034	0.000	0.000	0.000	0.000
106	C	138	THR	0	-0.082	-0.046	39.496	0.000	0.000	0.000	0.000	0.000	0.000
107	C	139	PHE	0	0.000	-0.014	34.084	0.003	0.003	0.000	0.000	0.000	0.000
108	C	140	ASN	0	-0.081	-0.039	37.946	0.001	0.001	0.000	0.000	0.000	0.000
109	C	141	ILE	0	-0.002	0.030	38.022	0.000	0.000	0.000	0.000	0.000	0.000
110	C	142	LYS	1	0.927	0.958	41.324	-0.051	-0.051	0.000	0.000	0.000	0.000
111	C	143	ASN	0	0.009	-0.025	44.191	0.003	0.003	0.000	0.000	0.000	0.000
112	C	144	ASP	-1	-0.973	-0.974	44.593	0.050	0.050	0.000	0.000	0.000	0.000
113	C	145	PHE	0	-0.003	0.006	45.643	0.001	0.001	0.000	0.000	0.000	0.000
114	C	146	THR	0	-0.072	-0.070	49.839	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	147	GLU	-1	-0.912	-0.964	53.326	0.029	0.029	0.000	0.000	0.000	0.000
116	C	148	GLU	-1	-0.965	-0.964	55.448	0.030	0.030	0.000	0.000	0.000	0.000
117	C	149	GLU	-1	-0.825	-0.896	50.726	0.040	0.040	0.000	0.000	0.000	0.000
118	C	150	GLU	-1	-0.766	-0.852	50.566	0.038	0.038	0.000	0.000	0.000	0.000
119	C	151	ALA	0	-0.017	-0.019	52.343	0.000	0.000	0.000	0.000	0.000	0.000
120	C	152	GLN	0	-0.076	-0.051	53.485	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	153	VAL	0	0.045	0.024	48.382	0.000	0.000	0.000	0.000	0.000	0.000
122	C	154	ARG	1	0.931	0.969	51.452	-0.028	-0.028	0.000	0.000	0.000	0.000
123	C	155	LYS	1	0.771	0.893	52.892	-0.031	-0.031	0.000	0.000	0.000	0.000
124	C	156	GLU	-1	-0.803	-0.907	51.634	0.034	0.034	0.000	0.000	0.000	0.000
125	C	157	ASN	0	-0.041	-0.030	48.093	0.000	0.000	0.000	0.000	0.000	0.000
126	C	158	GLN	0	0.042	0.037	51.144	0.000	0.000	0.000	0.000	0.000	0.000
127	C	159	TRP	0	-0.059	-0.035	53.164	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	160	CYS	0	-0.089	-0.031	48.872	0.001	0.001	0.000	0.000	0.000	0.000
129	C	161	GLU	-1	-0.955	-0.964	50.477	0.027	0.027	0.000	0.000	0.000	0.000
130	C	162	GLU	-1	-1.008	-1.003	52.437	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:SER)