FMO DATABASE

FMODB ID: 17Q7Z

Calculation Name: 4IYP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYP

Chain ID: C

ChEMBL ID:

UniProt ID: P78318

Base Structure: X-ray

Registration Date: 2023-09-20

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1223092.089906
FMO2-HF: Nuclear repulsion	1168303.556497
FMO2-HF: Total energy	-54788.533408
FMO2-MP2: Total energy	-54946.801653

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:6:PHE)

Summations of interaction energy for fragment #1(C:6:PHE)

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.
-16.466	-19.308	18.47	-9.277	-6.351	0.021

Interaction energy analysis for fragmet #1(C:6:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.045

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	8	LYS	1	0.979	0.994	1.467	-16.675	-19.657	18.471	-9.272	-6.217	0.021
4	C	9	GLU	-1	-0.953	-0.965	5.341	-1.509	-1.369	-0.001	-0.005	-0.134	0.000
5	C	10	LEU	0	0.016	0.000	7.572	0.172	0.172	0.000	0.000	0.000	0.000
6	C	11	ASP	-1	-0.827	-0.911	7.107	2.114	2.114	0.000	0.000	0.000	0.000
7	C	12	GLN	0	0.040	0.025	9.759	-0.126	-0.126	0.000	0.000	0.000	0.000
8	C	13	TRP	0	-0.026	-0.013	11.726	-0.050	-0.050	0.000	0.000	0.000	0.000
9	C	14	ILE	0	0.007	-0.013	11.854	0.003	0.003	0.000	0.000	0.000	0.000
10	C	15	GLU	-1	-0.937	-0.973	13.767	0.540	0.540	0.000	0.000	0.000	0.000
11	C	16	GLN	0	-0.065	-0.024	15.583	-0.068	-0.068	0.000	0.000	0.000	0.000
12	C	17	LEU	0	-0.032	-0.027	17.183	-0.024	-0.024	0.000	0.000	0.000	0.000
13	C	18	ASN	0	-0.009	-0.010	17.591	-0.040	-0.040	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.980	-0.976	20.312	0.169	0.169	0.000	0.000	0.000	0.000
15	C	20	CYS	0	-0.070	-0.039	22.238	-0.025	-0.025	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.894	0.960	21.218	-0.122	-0.122	0.000	0.000	0.000	0.000
17	C	22	GLN	0	0.027	0.016	21.126	0.012	0.012	0.000	0.000	0.000	0.000
18	C	23	LEU	0	0.032	0.028	16.142	-0.010	-0.010	0.000	0.000	0.000	0.000
19	C	24	SER	0	0.025	0.007	18.547	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	25	GLU	-1	-0.751	-0.885	19.851	-0.188	-0.188	0.000	0.000	0.000	0.000
21	C	26	SER	0	-0.008	0.002	17.992	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	27	GLN	0	0.027	0.020	14.686	-0.013	-0.013	0.000	0.000	0.000	0.000
23	C	28	VAL	0	0.030	0.021	16.635	-0.018	-0.018	0.000	0.000	0.000	0.000
24	C	29	LYS	1	0.934	0.967	18.975	0.297	0.297	0.000	0.000	0.000	0.000
25	C	30	SER	0	-0.038	-0.019	13.313	-0.024	-0.024	0.000	0.000	0.000	0.000
26	C	31	LEU	0	-0.015	-0.003	13.947	-0.051	-0.051	0.000	0.000	0.000	0.000
27	C	32	CYS	0	-0.014	-0.006	15.330	0.031	0.031	0.000	0.000	0.000	0.000
28	C	33	GLU	-1	-0.869	-0.942	16.075	-0.286	-0.286	0.000	0.000	0.000	0.000
29	C	34	LYS	1	0.957	0.990	8.347	1.404	1.404	0.000	0.000	0.000	0.000
30	C	35	ALA	0	0.008	-0.002	13.342	0.051	0.051	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.873	0.947	15.693	0.250	0.250	0.000	0.000	0.000	0.000
32	C	37	GLU	-1	-0.970	-0.949	12.508	-0.630	-0.630	0.000	0.000	0.000	0.000
33	C	38	ILE	0	-0.118	-0.061	11.999	0.049	0.049	0.000	0.000	0.000	0.000
34	C	39	LEU	0	0.011	-0.010	15.076	0.028	0.028	0.000	0.000	0.000	0.000
35	C	40	THR	0	-0.080	-0.047	18.582	0.015	0.015	0.000	0.000	0.000	0.000
36	C	41	LYS	1	0.878	0.937	13.308	0.210	0.210	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.956	-0.956	19.405	0.080	0.080	0.000	0.000	0.000	0.000
38	C	55	CYS	0	-0.066	-0.042	15.103	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	56	GLY	0	0.022	0.001	16.369	-0.053	-0.053	0.000	0.000	0.000	0.000
40	C	57	ASP	-1	-0.842	-0.911	19.137	0.393	0.393	0.000	0.000	0.000	0.000
41	C	58	VAL	0	0.002	0.017	21.111	-0.028	-0.028	0.000	0.000	0.000	0.000
42	C	59	HIS	0	0.012	0.004	23.750	-0.012	-0.012	0.000	0.000	0.000	0.000
43	C	60	GLY	0	-0.031	-0.004	25.252	0.001	0.001	0.000	0.000	0.000	0.000
44	C	61	GLN	0	-0.027	-0.031	21.696	-0.020	-0.020	0.000	0.000	0.000	0.000
45	C	62	PHE	0	-0.025	-0.010	25.818	0.004	0.004	0.000	0.000	0.000	0.000
46	C	63	HIS	0	0.000	-0.015	22.967	0.025	0.025	0.000	0.000	0.000	0.000
47	C	64	ASP	-1	-0.864	-0.910	26.621	0.186	0.186	0.000	0.000	0.000	0.000
48	C	65	LEU	0	-0.075	-0.048	27.374	0.025	0.025	0.000	0.000	0.000	0.000
49	C	66	MET	0	0.009	0.008	29.605	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	67	GLU	-1	-0.963	-0.984	31.131	0.165	0.165	0.000	0.000	0.000	0.000
51	C	68	LEU	0	-0.045	-0.033	34.514	-0.006	-0.006	0.000	0.000	0.000	0.000
52	C	69	PHE	0	0.006	0.018	32.515	0.006	0.006	0.000	0.000	0.000	0.000
53	C	77	ASP	-1	-0.972	-0.998	23.200	0.351	0.351	0.000	0.000	0.000	0.000
54	C	78	THR	0	-0.038	-0.012	20.614	0.052	0.052	0.000	0.000	0.000	0.000
55	C	79	ASN	0	-0.018	-0.013	19.661	-0.024	-0.024	0.000	0.000	0.000	0.000
56	C	80	TYR	0	0.009	0.003	21.896	-0.014	-0.014	0.000	0.000	0.000	0.000
57	C	81	LEU	0	0.010	0.003	21.107	0.007	0.007	0.000	0.000	0.000	0.000
58	C	82	PHE	0	0.028	0.045	24.847	-0.018	-0.018	0.000	0.000	0.000	0.000
59	C	83	MET	0	-0.053	-0.032	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	84	GLY	0	0.014	-0.006	27.796	-0.018	-0.018	0.000	0.000	0.000	0.000
61	C	85	ASP	-1	-0.901	-0.955	30.366	0.114	0.114	0.000	0.000	0.000	0.000
62	C	86	TYR	0	0.028	0.002	33.254	0.004	0.004	0.000	0.000	0.000	0.000
63	C	87	VAL	0	-0.049	-0.020	35.183	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	88	ASP	-1	-0.776	-0.872	33.972	0.056	0.056	0.000	0.000	0.000	0.000
65	C	89	ARG	1	0.788	0.903	33.961	-0.074	-0.074	0.000	0.000	0.000	0.000
66	C	90	GLY	0	0.016	-0.058	32.400	0.001	0.001	0.000	0.000	0.000	0.000
67	C	91	TYR	0	-0.093	-0.040	32.105	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	92	TYR	0	0.005	0.041	28.458	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	93	SER	0	0.077	0.065	27.226	-0.007	-0.007	0.000	0.000	0.000	0.000
70	C	94	VAL	0	-0.001	-0.026	24.563	0.005	0.005	0.000	0.000	0.000	0.000
71	C	95	GLU	-1	-0.779	-0.869	22.913	0.030	0.030	0.000	0.000	0.000	0.000
72	C	96	THR	0	0.016	0.017	22.233	0.021	0.021	0.000	0.000	0.000	0.000
73	C	97	VAL	0	0.030	0.009	22.555	0.018	0.018	0.000	0.000	0.000	0.000
74	C	98	THR	0	-0.039	-0.047	18.716	-0.017	-0.017	0.000	0.000	0.000	0.000
75	C	99	LEU	0	0.017	0.004	17.292	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	100	LEU	0	-0.016	-0.005	18.017	0.040	0.040	0.000	0.000	0.000	0.000
77	C	101	VAL	0	0.002	0.002	16.570	0.031	0.031	0.000	0.000	0.000	0.000
78	C	102	ALA	0	0.016	-0.005	14.113	0.008	0.008	0.000	0.000	0.000	0.000
79	C	103	LEU	0	0.026	0.016	13.487	0.087	0.087	0.000	0.000	0.000	0.000
80	C	104	LYS	1	0.903	0.948	14.360	-0.206	-0.206	0.000	0.000	0.000	0.000
81	C	105	VAL	0	-0.003	0.007	10.616	0.033	0.033	0.000	0.000	0.000	0.000
82	C	106	ARG	1	0.827	0.927	7.060	-2.153	-2.153	0.000	0.000	0.000	0.000
83	C	107	TYR	0	-0.067	-0.062	10.439	0.445	0.445	0.000	0.000	0.000	0.000
84	C	108	ARG	1	0.944	0.993	9.215	-0.342	-0.342	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.880	-0.944	14.870	0.563	0.563	0.000	0.000	0.000	0.000
86	C	110	ARG	1	0.943	0.975	10.085	-1.453	-1.453	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.002	0.017	16.028	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	112	THR	0	-0.016	0.001	19.023	-0.042	-0.042	0.000	0.000	0.000	0.000
89	C	113	ILE	0	-0.023	-0.019	20.244	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	114	LEU	0	-0.017	-0.006	23.882	-0.021	-0.021	0.000	0.000	0.000	0.000
91	C	115	ARG	1	0.954	0.984	27.660	-0.076	-0.076	0.000	0.000	0.000	0.000
92	C	116	GLY	0	0.026	0.012	30.436	0.000	0.000	0.000	0.000	0.000	0.000
93	C	117	ASN	0	0.010	0.000	33.835	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	118	HIS	0	-0.050	-0.030	35.378	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.780	-0.900	38.143	0.046	0.046	0.000	0.000	0.000	0.000
96	C	120	SER	0	-0.004	0.018	40.482	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.812	0.879	36.735	-0.032	-0.032	0.000	0.000	0.000	0.000
98	C	122	GLN	0	0.018	0.002	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	123	ILE	0	0.056	0.021	28.164	0.003	0.003	0.000	0.000	0.000	0.000
100	C	124	THR	0	0.085	0.042	27.394	0.008	0.008	0.000	0.000	0.000	0.000
101	C	125	GLN	0	-0.041	-0.015	30.293	-0.010	-0.010	0.000	0.000	0.000	0.000
102	C	126	VAL	0	-0.023	0.010	33.578	0.005	0.005	0.000	0.000	0.000	0.000
103	C	127	TYR	0	0.031	0.001	35.094	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.051	0.030	36.304	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	129	PHE	0	0.020	0.008	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	130	TYR	0	-0.012	-0.002	31.569	-0.007	-0.007	0.000	0.000	0.000	0.000
107	C	131	ASP	-1	-0.893	-0.965	33.143	-0.025	-0.025	0.000	0.000	0.000	0.000
108	C	132	GLU	-1	-0.901	-0.940	29.839	0.023	0.023	0.000	0.000	0.000	0.000
109	C	133	CYS	0	-0.065	-0.034	28.766	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	134	LEU	0	0.011	0.001	29.977	-0.010	-0.010	0.000	0.000	0.000	0.000
111	C	135	ARG	1	0.904	0.962	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	136	LYS	1	0.785	0.890	27.731	-0.021	-0.021	0.000	0.000	0.000	0.000
113	C	137	TYR	0	-0.037	-0.036	22.717	-0.008	-0.008	0.000	0.000	0.000	0.000
114	C	138	GLY	0	-0.026	0.003	28.675	0.005	0.005	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.038	-0.046	28.405	0.001	0.001	0.000	0.000	0.000	0.000
116	C	140	ALA	0	0.062	0.025	30.479	0.004	0.004	0.000	0.000	0.000	0.000
117	C	141	ASN	0	-0.062	-0.030	26.701	0.011	0.011	0.000	0.000	0.000	0.000
118	C	142	VAL	0	0.047	0.028	23.696	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	143	TRP	0	0.043	0.021	25.576	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	144	LYS	1	0.924	0.974	27.948	0.118	0.118	0.000	0.000	0.000	0.000
121	C	145	TYR	0	-0.026	-0.016	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
122	C	146	PHE	0	0.072	0.026	20.924	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	147	THR	0	-0.031	-0.033	24.596	0.015	0.015	0.000	0.000	0.000	0.000
124	C	148	ASP	-1	-0.850	-0.925	24.073	-0.136	-0.136	0.000	0.000	0.000	0.000
125	C	149	LEU	0	-0.009	-0.009	19.557	0.006	0.006	0.000	0.000	0.000	0.000
126	C	150	PHE	0	-0.043	-0.057	23.101	0.019	0.019	0.000	0.000	0.000	0.000
127	C	151	ASP	-1	-0.931	-0.936	25.384	-0.032	-0.032	0.000	0.000	0.000	0.000
128	C	152	TYR	0	-0.094	-0.045	22.822	-0.009	-0.009	0.000	0.000	0.000	0.000
129	C	153	LEU	0	-0.095	-0.030	21.799	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:PHE)