FMO DATABASE

FMODB ID: G6M61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1224885.000884
FMO2-HF: Nuclear repulsion	1170095.627496
FMO2-HF: Total energy	-54789.373388
FMO2-MP2: Total energy	-54947.692087

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.
-9.637	-5.163	2.14	-2.11	-4.505	0.016

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 : -0.016 / q_NPA : -0.036

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	0.984	0.995	2.546	-9.946	-5.581	2.141	-2.105	-4.402	0.016
4	C	9	GLU	-1	-0.852	-0.908	5.366	-1.024	-0.915	-0.001	-0.005	-0.103	0.000
5	C	10	LEU	0	0.046	0.012	7.616	0.143	0.143	0.000	0.000	0.000	0.000
6	C	11	ASP	-1	-0.799	-0.866	6.986	1.583	1.583	0.000	0.000	0.000	0.000
7	C	12	GLN	0	0.044	0.029	9.776	-0.093	-0.093	0.000	0.000	0.000	0.000
8	C	13	TRP	0	-0.011	-0.012	11.780	-0.032	-0.032	0.000	0.000	0.000	0.000
9	C	14	ILE	0	0.016	-0.005	11.584	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	15	GLU	-1	-0.942	-0.969	13.466	0.398	0.398	0.000	0.000	0.000	0.000
11	C	16	GLN	0	-0.048	-0.024	15.600	-0.045	-0.045	0.000	0.000	0.000	0.000
12	C	17	LEU	0	-0.020	-0.027	16.836	-0.019	-0.019	0.000	0.000	0.000	0.000
13	C	18	ASN	0	0.000	-0.005	17.521	-0.032	-0.032	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.866	-0.901	20.279	0.115	0.115	0.000	0.000	0.000	0.000
15	C	20	CYS	0	-0.070	-0.041	22.254	-0.019	-0.019	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.768	0.884	21.221	-0.111	-0.111	0.000	0.000	0.000	0.000
17	C	22	GLN	0	-0.023	-0.018	21.182	0.012	0.012	0.000	0.000	0.000	0.000
18	C	23	LEU	0	0.025	0.029	16.307	-0.009	-0.009	0.000	0.000	0.000	0.000
19	C	24	SER	0	0.034	-0.012	18.537	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	25	GLU	-1	-0.730	-0.861	19.917	-0.113	-0.113	0.000	0.000	0.000	0.000
21	C	26	SER	0	-0.006	0.010	18.092	0.001	0.001	0.000	0.000	0.000	0.000
22	C	27	GLN	0	0.032	0.042	14.612	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	28	VAL	0	0.033	0.016	16.699	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	29	LYS	1	0.916	0.959	19.110	0.165	0.165	0.000	0.000	0.000	0.000
25	C	30	SER	0	-0.028	-0.013	13.378	-0.009	-0.009	0.000	0.000	0.000	0.000
26	C	31	LEU	0	-0.011	-0.005	14.129	-0.023	-0.023	0.000	0.000	0.000	0.000
27	C	32	CYS	0	-0.026	-0.012	15.540	0.034	0.034	0.000	0.000	0.000	0.000
28	C	33	GLU	-1	-0.818	-0.900	16.118	-0.124	-0.124	0.000	0.000	0.000	0.000
29	C	34	LYS	1	0.812	0.913	9.403	0.762	0.762	0.000	0.000	0.000	0.000
30	C	35	ALA	0	0.006	-0.004	13.548	0.050	0.050	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.815	0.892	15.943	0.120	0.120	0.000	0.000	0.000	0.000
32	C	37	GLU	-1	-0.900	-0.916	12.403	-0.226	-0.226	0.000	0.000	0.000	0.000
33	C	38	ILE	0	-0.095	-0.051	11.819	0.039	0.039	0.000	0.000	0.000	0.000
34	C	39	LEU	0	0.013	-0.008	15.311	0.011	0.011	0.000	0.000	0.000	0.000
35	C	40	THR	0	-0.082	-0.034	18.807	0.002	0.002	0.000	0.000	0.000	0.000
36	C	41	LYS	1	0.793	0.887	13.605	0.010	0.010	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.958	-0.960	19.268	0.146	0.146	0.000	0.000	0.000	0.000
38	C	55	CYS	0	-0.072	-0.047	15.108	-0.013	-0.013	0.000	0.000	0.000	0.000
39	C	56	GLY	0	0.027	0.007	16.359	-0.035	-0.035	0.000	0.000	0.000	0.000
40	C	57	ASP	-1	-0.868	-0.929	19.041	0.325	0.325	0.000	0.000	0.000	0.000
41	C	58	VAL	0	0.007	0.026	21.075	-0.022	-0.022	0.000	0.000	0.000	0.000
42	C	59	HIS	0	0.017	0.007	23.753	-0.010	-0.010	0.000	0.000	0.000	0.000
43	C	60	GLY	0	-0.033	-0.003	25.260	0.003	0.003	0.000	0.000	0.000	0.000
44	C	61	GLN	0	-0.026	-0.028	21.934	-0.015	-0.015	0.000	0.000	0.000	0.000
45	C	62	PHE	0	-0.021	-0.013	25.825	0.001	0.001	0.000	0.000	0.000	0.000
46	C	63	HIS	0	-0.004	-0.013	22.436	0.018	0.018	0.000	0.000	0.000	0.000
47	C	64	ASP	-1	-0.867	-0.915	26.616	0.161	0.161	0.000	0.000	0.000	0.000
48	C	65	LEU	0	-0.061	-0.038	27.364	0.019	0.019	0.000	0.000	0.000	0.000
49	C	66	MET	0	0.016	0.010	29.601	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	67	GLU	-1	-0.976	-0.994	31.131	0.129	0.129	0.000	0.000	0.000	0.000
51	C	68	LEU	0	-0.043	-0.028	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
52	C	69	PHE	0	0.014	0.020	32.574	0.005	0.005	0.000	0.000	0.000	0.000
53	C	77	ASP	-1	-0.899	-0.959	22.646	0.274	0.274	0.000	0.000	0.000	0.000
54	C	78	THR	0	-0.092	-0.051	20.565	0.046	0.046	0.000	0.000	0.000	0.000
55	C	79	ASN	0	-0.022	-0.014	19.453	-0.027	-0.027	0.000	0.000	0.000	0.000
56	C	80	TYR	0	-0.020	-0.011	21.883	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	81	LEU	0	0.015	0.009	20.777	0.004	0.004	0.000	0.000	0.000	0.000
58	C	82	PHE	0	0.060	0.055	24.845	-0.011	-0.011	0.000	0.000	0.000	0.000
59	C	83	MET	0	-0.045	-0.023	24.615	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	84	GLY	0	0.014	0.024	27.766	-0.014	-0.014	0.000	0.000	0.000	0.000
61	C	85	ASP	-1	-0.886	-0.948	30.376	0.098	0.098	0.000	0.000	0.000	0.000
62	C	86	TYR	0	0.010	-0.004	33.262	0.003	0.003	0.000	0.000	0.000	0.000
63	C	87	VAL	0	-0.058	-0.026	35.219	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	88	ASP	-1	-0.756	-0.868	34.488	0.060	0.060	0.000	0.000	0.000	0.000
65	C	89	ARG	1	0.771	0.887	34.456	-0.075	-0.075	0.000	0.000	0.000	0.000
66	C	90	GLY	0	0.019	-0.025	32.230	0.004	0.004	0.000	0.000	0.000	0.000
67	C	91	TYR	0	-0.094	-0.044	32.134	-0.008	-0.008	0.000	0.000	0.000	0.000
68	C	92	TYR	0	0.001	0.002	28.044	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	93	SER	0	0.045	0.042	27.145	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	94	VAL	0	0.030	-0.007	24.666	0.006	0.006	0.000	0.000	0.000	0.000
71	C	95	GLU	-1	-0.762	-0.836	22.938	0.049	0.049	0.000	0.000	0.000	0.000
72	C	96	THR	0	0.017	0.014	22.254	0.018	0.018	0.000	0.000	0.000	0.000
73	C	97	VAL	0	0.026	0.002	22.572	0.017	0.017	0.000	0.000	0.000	0.000
74	C	98	THR	0	-0.050	-0.052	18.732	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	99	LEU	0	-0.003	0.001	17.217	0.005	0.005	0.000	0.000	0.000	0.000
76	C	100	LEU	0	-0.003	-0.001	18.032	0.036	0.036	0.000	0.000	0.000	0.000
77	C	101	VAL	0	0.005	0.000	16.952	0.031	0.031	0.000	0.000	0.000	0.000
78	C	102	ALA	0	0.014	-0.005	14.204	0.023	0.023	0.000	0.000	0.000	0.000
79	C	103	LEU	0	0.031	0.017	13.501	0.087	0.087	0.000	0.000	0.000	0.000
80	C	104	LYS	1	0.896	0.941	14.364	-0.224	-0.224	0.000	0.000	0.000	0.000
81	C	105	VAL	0	-0.014	0.002	10.938	0.042	0.042	0.000	0.000	0.000	0.000
82	C	106	ARG	1	0.781	0.877	7.127	-1.543	-1.543	0.000	0.000	0.000	0.000
83	C	107	TYR	0	-0.039	-0.041	10.444	0.339	0.339	0.000	0.000	0.000	0.000
84	C	108	ARG	1	0.934	0.975	9.816	-0.563	-0.563	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.830	-0.915	15.123	0.582	0.582	0.000	0.000	0.000	0.000
86	C	110	ARG	1	0.888	0.959	11.137	-1.042	-1.042	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.011	0.019	16.040	-0.016	-0.016	0.000	0.000	0.000	0.000
88	C	112	THR	0	-0.015	-0.004	19.016	-0.022	-0.022	0.000	0.000	0.000	0.000
89	C	113	ILE	0	-0.031	-0.024	19.741	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	114	LEU	0	-0.015	-0.002	23.882	-0.014	-0.014	0.000	0.000	0.000	0.000
91	C	115	ARG	1	0.930	0.966	27.661	-0.089	-0.089	0.000	0.000	0.000	0.000
92	C	116	GLY	0	0.033	0.017	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	117	ASN	0	0.020	0.000	34.048	0.001	0.001	0.000	0.000	0.000	0.000
94	C	118	HIS	0	-0.051	-0.028	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.781	-0.899	38.425	0.052	0.052	0.000	0.000	0.000	0.000
96	C	120	SER	0	-0.001	0.027	40.943	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.805	0.879	36.757	-0.043	-0.043	0.000	0.000	0.000	0.000
98	C	122	GLN	0	0.021	0.001	34.400	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	123	ILE	0	0.034	0.013	28.906	0.001	0.001	0.000	0.000	0.000	0.000
100	C	124	THR	0	0.072	0.042	27.572	0.005	0.005	0.000	0.000	0.000	0.000
101	C	125	GLN	0	-0.010	0.004	30.555	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	126	VAL	0	-0.022	-0.001	33.555	0.002	0.002	0.000	0.000	0.000	0.000
103	C	127	TYR	0	0.039	0.004	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.032	0.023	36.304	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	129	PHE	0	0.032	0.009	26.706	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	130	TYR	0	-0.006	0.004	31.569	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	131	ASP	-1	-0.848	-0.927	33.143	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	132	GLU	-1	-0.812	-0.896	29.941	0.036	0.036	0.000	0.000	0.000	0.000
109	C	133	CYS	0	-0.074	-0.038	28.826	-0.003	-0.003	0.000	0.000	0.000	0.000
110	C	134	LEU	0	-0.033	-0.020	30.041	-0.007	-0.007	0.000	0.000	0.000	0.000
111	C	135	ARG	1	0.840	0.921	32.710	-0.020	-0.020	0.000	0.000	0.000	0.000
112	C	136	LYS	1	0.773	0.866	27.717	-0.037	-0.037	0.000	0.000	0.000	0.000
113	C	137	TYR	0	-0.037	-0.026	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	138	GLY	0	-0.026	-0.001	28.749	0.002	0.002	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.026	-0.029	28.267	0.004	0.004	0.000	0.000	0.000	0.000
116	C	140	ALA	0	0.076	0.031	30.545	0.004	0.004	0.000	0.000	0.000	0.000
117	C	141	ASN	0	-0.082	-0.044	26.629	0.010	0.010	0.000	0.000	0.000	0.000
118	C	142	VAL	0	0.039	0.023	23.776	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	143	TRP	0	0.035	0.010	25.706	0.001	0.001	0.000	0.000	0.000	0.000
120	C	144	LYS	1	0.920	0.973	28.194	0.059	0.059	0.000	0.000	0.000	0.000
121	C	145	TYR	0	-0.034	-0.030	22.506	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	146	PHE	0	0.074	0.026	21.043	0.002	0.002	0.000	0.000	0.000	0.000
123	C	147	THR	0	-0.026	-0.028	24.833	0.011	0.011	0.000	0.000	0.000	0.000
124	C	148	ASP	-1	-0.838	-0.917	23.949	-0.051	-0.051	0.000	0.000	0.000	0.000
125	C	149	LEU	0	-0.002	-0.002	19.793	0.007	0.007	0.000	0.000	0.000	0.000
126	C	150	PHE	0	-0.026	-0.046	23.323	0.017	0.017	0.000	0.000	0.000	0.000
127	C	151	ASP	-1	-0.944	-0.945	25.648	0.016	0.016	0.000	0.000	0.000	0.000
128	C	152	TYR	0	-0.106	-0.052	22.969	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	153	LEU	0	-0.100	-0.033	22.082	0.014	0.014	0.000	0.000	0.000	0.000

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