FMO DATABASE

FMODB ID: 7225K

Calculation Name: 4YO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YO5

Chain ID: A

ChEMBL ID:

UniProt ID: D3GUX1

Base Structure: X-ray

Registration Date: 2023-06-21

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1103581.252017
FMO2-HF: Nuclear repulsion	1052435.251439
FMO2-HF: Total energy	-51146.000578
FMO2-MP2: Total energy	-51295.481503

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(A:399:ALA)

Summations of interaction energy for fragment #1(A:399:ALA)

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.
-12.507	-11.319	9.881	-4.983	-6.085	0.012

Interaction energy analysis for fragmet #1(A:399:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.001

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	A	401	LEU	0	-0.013	0.005	3.854	-0.821	0.884	-0.016	-0.824	-0.865	-0.001
4	A	402	SER	0	0.019	-0.006	1.946	-7.029	-9.629	7.986	-3.110	-2.275	0.016
5	A	403	LEU	0	-0.036	-0.008	4.397	-1.467	-1.358	-0.001	-0.018	-0.090	0.000
6	A	404	GLU	-1	-0.800	-0.900	7.157	1.152	1.152	0.000	0.000	0.000	0.000
7	A	405	PRO	0	-0.032	-0.016	10.392	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	406	GLU	-1	-0.827	-0.897	13.063	0.400	0.400	0.000	0.000	0.000	0.000
9	A	407	ALA	0	0.033	0.007	13.856	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	408	LEU	0	-0.034	-0.023	15.130	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	409	GLN	0	0.028	0.020	17.026	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	410	ILE	0	0.020	0.020	18.236	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	411	ALA	0	-0.043	-0.019	19.603	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	412	ASP	-1	-0.958	-0.961	21.506	0.181	0.181	0.000	0.000	0.000	0.000
15	A	413	ASN	0	-0.147	-0.083	22.984	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	414	GLU	-1	-0.924	-0.958	24.243	0.194	0.194	0.000	0.000	0.000	0.000
17	A	415	GLY	0	0.027	0.016	25.731	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	416	THR	0	0.013	-0.015	21.731	0.015	0.015	0.000	0.000	0.000	0.000
19	A	417	GLU	-1	-0.955	-0.986	21.611	0.222	0.222	0.000	0.000	0.000	0.000
20	A	418	ALA	0	0.055	0.029	22.172	0.023	0.023	0.000	0.000	0.000	0.000
21	A	419	ALA	0	0.030	0.024	18.569	0.023	0.023	0.000	0.000	0.000	0.000
22	A	420	LEU	0	-0.063	-0.039	17.253	0.064	0.064	0.000	0.000	0.000	0.000
23	A	421	SER	0	0.017	0.001	17.500	0.048	0.048	0.000	0.000	0.000	0.000
24	A	422	TRP	0	-0.007	0.007	16.969	0.023	0.023	0.000	0.000	0.000	0.000
25	A	423	LEU	0	-0.042	-0.026	11.991	0.043	0.043	0.000	0.000	0.000	0.000
26	A	424	GLN	0	-0.033	-0.041	13.794	0.043	0.043	0.000	0.000	0.000	0.000
27	A	425	ALA	0	-0.027	0.009	16.042	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	426	ARG	1	0.832	0.906	10.968	-0.712	-0.712	0.000	0.000	0.000	0.000
29	A	427	PRO	0	-0.021	-0.016	11.560	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	428	GLY	0	0.040	0.027	12.485	0.076	0.076	0.000	0.000	0.000	0.000
31	A	429	ILE	0	-0.059	-0.024	8.400	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	430	GLN	0	0.030	-0.006	10.661	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	431	SER	0	-0.023	-0.003	7.254	0.005	0.005	0.000	0.000	0.000	0.000
34	A	432	ASP	-1	-0.790	-0.897	9.037	0.517	0.517	0.000	0.000	0.000	0.000
35	A	433	ARG	1	0.873	0.926	3.110	-0.711	0.417	0.899	-0.573	-1.453	-0.004
36	A	434	SER	0	0.008	-0.011	5.044	0.217	0.217	0.000	0.000	0.000	0.000
37	A	435	ASN	0	0.029	0.030	5.932	0.147	0.147	0.000	0.000	0.000	0.000
38	A	436	TRP	0	0.029	0.008	7.480	0.042	0.042	0.000	0.000	0.000	0.000
39	A	437	LEU	0	-0.019	-0.015	2.729	-0.783	-0.199	1.015	-0.420	-1.180	0.001
40	A	438	LEU	0	0.007	0.012	6.869	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	439	ARG	1	0.870	0.892	9.260	-0.611	-0.611	0.000	0.000	0.000	0.000
42	A	440	LEU	0	-0.003	0.006	7.387	-0.147	-0.147	0.000	0.000	0.000	0.000
43	A	441	LEU	0	-0.031	-0.011	7.912	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	442	MET	0	-0.012	0.001	11.053	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	443	ALA	0	0.015	0.007	13.684	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	444	ARG	1	0.789	0.865	7.432	-0.773	-0.773	0.000	0.000	0.000	0.000
47	A	445	VAL	0	0.063	0.038	14.314	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	446	ALA	0	-0.022	-0.002	16.522	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	447	GLU	-1	-0.850	-0.909	17.126	0.168	0.168	0.000	0.000	0.000	0.000
50	A	448	GLN	0	-0.055	-0.012	16.696	0.008	0.008	0.000	0.000	0.000	0.000
51	A	449	THR	0	0.084	0.032	20.713	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	450	GLY	0	-0.007	-0.022	23.506	0.005	0.005	0.000	0.000	0.000	0.000
53	A	451	LYN	0	-0.022	-0.006	20.612	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	452	ASN	0	-0.025	-0.007	22.864	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	453	ASP	-1	-0.799	-0.885	22.841	0.138	0.138	0.000	0.000	0.000	0.000
56	A	454	LEU	0	-0.003	0.006	20.682	0.004	0.004	0.000	0.000	0.000	0.000
57	A	455	ALA	0	0.061	0.020	18.767	0.020	0.020	0.000	0.000	0.000	0.000
58	A	456	LEU	0	-0.023	-0.015	18.827	0.013	0.013	0.000	0.000	0.000	0.000
59	A	457	HIS	0	-0.034	-0.008	20.775	0.002	0.002	0.000	0.000	0.000	0.000
60	A	458	LEU	0	-0.020	-0.015	16.448	0.005	0.005	0.000	0.000	0.000	0.000
61	A	459	LEU	0	-0.008	-0.009	14.656	0.026	0.026	0.000	0.000	0.000	0.000
62	A	460	ALA	0	-0.007	0.002	16.919	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	461	GLU	-1	-0.818	-0.877	16.118	0.345	0.345	0.000	0.000	0.000	0.000
64	A	462	LEU	0	-0.017	-0.006	11.353	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	463	ASP	-1	-0.756	-0.864	14.217	0.081	0.081	0.000	0.000	0.000	0.000
66	A	464	GLU	-1	-0.859	-0.901	16.411	0.085	0.085	0.000	0.000	0.000	0.000
67	A	465	ARG	1	0.769	0.856	12.217	-0.439	-0.439	0.000	0.000	0.000	0.000
68	A	466	ALA	0	0.014	0.015	12.807	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	467	THR	0	-0.039	-0.018	13.934	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	468	ARG	1	0.845	0.914	17.392	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	469	LEU	0	-0.029	-0.021	11.307	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	470	THR	0	-0.007	0.003	14.102	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	471	LEU	0	-0.010	-0.001	8.438	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	472	SER	0	-0.026	-0.009	11.836	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	473	GLN	0	-0.036	-0.017	14.444	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	474	TRP	0	0.006	0.004	8.353	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	475	GLU	-1	-0.845	-0.921	4.353	-1.593	-1.385	-0.001	-0.036	-0.171	0.000
78	A	476	PRO	0	0.079	0.034	8.847	0.071	0.071	0.000	0.000	0.000	0.000
79	A	477	GLU	-1	-0.839	-0.896	8.866	-0.248	-0.248	0.000	0.000	0.000	0.000
80	A	478	LEU	0	-0.003	0.002	4.758	0.105	0.159	-0.001	-0.002	-0.051	0.000
81	A	479	VAL	0	0.033	0.013	9.018	0.118	0.118	0.000	0.000	0.000	0.000
82	A	480	PHE	0	0.009	0.003	12.455	0.042	0.042	0.000	0.000	0.000	0.000
83	A	481	GLU	-1	-0.752	-0.828	9.647	0.353	0.353	0.000	0.000	0.000	0.000
84	A	482	VAL	0	0.001	0.002	11.485	0.029	0.029	0.000	0.000	0.000	0.000
85	A	483	LYS	1	0.902	0.922	14.046	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	484	ALA	0	0.016	0.016	16.564	0.002	0.002	0.000	0.000	0.000	0.000
87	A	485	ARG	1	0.744	0.836	12.300	-0.275	-0.275	0.000	0.000	0.000	0.000
88	A	486	ARG	1	0.841	0.899	17.744	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	487	LEU	0	0.015	0.012	19.771	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	488	LYS	1	0.863	0.920	18.700	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	489	LEU	0	0.034	0.003	20.202	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	490	LEU	0	-0.009	0.010	23.519	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	491	ARG	1	0.897	0.936	25.687	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	492	MET	0	-0.037	-0.014	24.740	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	493	LYS	1	0.850	0.915	27.728	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	494	SER	0	0.005	-0.012	29.466	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	495	ALA	0	-0.032	0.001	31.133	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	496	LYS	1	0.914	0.970	29.122	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	497	THR	0	-0.024	-0.032	34.127	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	498	GLU	-1	-0.788	-0.893	35.227	0.044	0.044	0.000	0.000	0.000	0.000
101	A	499	SER	0	-0.042	-0.010	37.543	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	500	ASP	-1	-0.846	-0.945	32.892	0.068	0.068	0.000	0.000	0.000	0.000
103	A	501	ARG	1	0.910	0.963	33.234	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	502	VAL	0	0.005	0.005	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	503	ARG	1	0.878	0.947	33.588	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	504	LEU	0	-0.010	-0.010	28.474	0.003	0.003	0.000	0.000	0.000	0.000
107	A	505	GLN	0	-0.069	-0.040	29.384	0.003	0.003	0.000	0.000	0.000	0.000
108	A	506	PRO	0	0.012	0.001	30.417	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	507	ASP	-1	-0.835	-0.904	25.239	0.086	0.086	0.000	0.000	0.000	0.000
110	A	508	MET	0	-0.017	-0.016	25.433	0.003	0.003	0.000	0.000	0.000	0.000
111	A	509	GLU	-1	-0.828	-0.897	25.964	0.025	0.025	0.000	0.000	0.000	0.000
112	A	510	HIS	0	-0.017	-0.001	23.410	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	511	LEU	0	-0.018	-0.016	20.765	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	512	LEU	0	0.006	0.005	21.772	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	513	ALA	0	0.002	0.001	23.631	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	514	GLY	0	0.012	0.005	21.088	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	515	LEU	0	-0.048	-0.030	17.677	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	516	ILE	0	-0.026	-0.026	20.048	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	517	ALA	0	-0.048	-0.021	21.416	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	518	ILE	0	-0.075	-0.019	15.120	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	519	ASP	-1	-0.848	-0.933	17.436	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	520	ALA	0	0.072	0.035	19.408	0.013	0.013	0.000	0.000	0.000	0.000
123	A	521	ALA	0	-0.020	-0.005	22.069	0.011	0.011	0.000	0.000	0.000	0.000
124	A	522	ARG	1	0.808	0.882	12.937	0.199	0.199	0.000	0.000	0.000	0.000
125	A	523	ALA	0	0.004	-0.002	20.706	0.014	0.014	0.000	0.000	0.000	0.000
126	A	524	ALA	0	0.009	0.010	22.237	0.012	0.012	0.000	0.000	0.000	0.000
127	A	525	VAL	0	-0.006	-0.010	23.240	0.007	0.007	0.000	0.000	0.000	0.000
128	A	526	LEU	0	-0.032	-0.004	21.091	0.009	0.009	0.000	0.000	0.000	0.000
129	A	527	CYS	0	-0.007	0.010	25.242	0.008	0.008	0.000	0.000	0.000	0.000
130	A	528	ASN	0	-0.048	-0.006	28.346	0.000	0.000	0.000	0.000	0.000	0.000
131	A	529	SER	0	0.005	0.003	29.298	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:399:ALA)