FMO DATABASE

FMODB ID: Z6Q3N

Calculation Name: 3U2R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U2R

Chain ID: A

ChEMBL ID:

UniProt ID: D5SNV8

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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1205391.999246
FMO2-HF: Nuclear repulsion	1148783.302941
FMO2-HF: Total energy	-56608.696305
FMO2-MP2: Total energy	-56774.434187

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-73.376	-69.363	0.013	-2.02	-2.005	-0.005

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.988 / q_NPA : 0.982

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	11	ASP	-1	-0.881	-0.921	3.216	-59.813	-55.904	0.014	-2.016	-1.907	-0.005
4	A	12	SER	0	-0.059	-0.043	4.764	4.316	4.420	-0.001	-0.004	-0.098	0.000
5	A	13	LEU	0	-0.013	0.014	7.074	2.985	2.985	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.006	-0.021	9.860	-0.472	-0.472	0.000	0.000	0.000	0.000
7	A	15	GLN	0	0.032	0.006	12.360	-0.242	-0.242	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.819	-0.908	13.435	-18.626	-18.626	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.018	0.012	13.016	0.228	0.228	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.016	-0.004	6.438	-1.365	-1.365	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.001	-0.011	11.215	-0.164	-0.164	0.000	0.000	0.000	0.000
12	A	20	GLN	0	0.033	0.019	14.040	0.675	0.675	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.011	0.013	7.580	0.373	0.373	0.000	0.000	0.000	0.000
14	A	22	TRP	0	-0.042	-0.027	7.898	0.720	0.720	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.916	0.962	12.352	15.554	15.554	0.000	0.000	0.000	0.000
16	A	24	THR	0	0.021	0.007	13.444	0.614	0.614	0.000	0.000	0.000	0.000
17	A	25	TYR	0	-0.031	-0.019	11.218	0.871	0.871	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.861	-0.951	13.487	-17.398	-17.398	0.000	0.000	0.000	0.000
19	A	27	ARG	1	0.806	0.895	16.234	13.646	13.646	0.000	0.000	0.000	0.000
20	A	28	MET	0	-0.027	-0.019	13.007	0.806	0.806	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.837	0.913	15.368	15.984	15.984	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.015	0.002	17.415	0.601	0.601	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.026	-0.009	20.809	0.603	0.603	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.824	-0.930	17.884	-14.165	-14.165	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.872	-0.905	20.260	-13.563	-13.563	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.836	-0.886	22.454	-9.937	-9.937	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.021	0.016	24.081	0.417	0.417	0.000	0.000	0.000	0.000
28	A	36	PHE	0	-0.036	-0.037	20.287	0.265	0.265	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.009	-0.029	25.392	0.255	0.255	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.072	-0.029	27.387	0.544	0.544	0.000	0.000	0.000	0.000
31	A	39	PHE	0	0.009	0.007	28.462	0.310	0.310	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.948	-0.961	28.997	-9.000	-9.000	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.109	-0.043	24.775	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	42	SER	0	0.021	-0.009	20.582	-0.331	-0.331	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.116	0.042	17.783	0.207	0.207	0.000	0.000	0.000	0.000
36	A	44	GLN	0	-0.006	-0.001	15.429	-0.678	-0.678	0.000	0.000	0.000	0.000
37	A	45	GLN	0	0.037	0.037	18.442	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	46	TYR	0	0.092	0.060	20.412	0.183	0.183	0.000	0.000	0.000	0.000
39	A	47	ASN	0	0.004	-0.010	15.785	0.632	0.632	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.006	-0.011	19.296	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.011	0.007	21.261	0.273	0.273	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.925	0.950	20.206	12.405	12.405	0.000	0.000	0.000	0.000
43	A	51	LEU	0	-0.015	0.001	18.098	0.137	0.137	0.000	0.000	0.000	0.000
44	A	52	LEU	0	0.004	0.004	21.187	0.226	0.226	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.826	0.892	24.717	10.218	10.218	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.133	-0.070	22.421	0.132	0.132	0.000	0.000	0.000	0.000
47	A	55	VAL	0	0.032	0.015	23.834	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	56	HIS	0	0.019	0.054	26.493	0.125	0.125	0.000	0.000	0.000	0.000
49	A	57	PRO	0	-0.048	-0.040	29.608	0.053	0.053	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.964	-0.976	29.031	-9.108	-9.108	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.000	-0.013	28.393	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	60	MET	0	-0.015	-0.003	21.408	-0.363	-0.363	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.003	0.005	24.190	0.087	0.087	0.000	0.000	0.000	0.000
54	A	62	THR	0	0.048	-0.004	22.471	-0.379	-0.379	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.021	-0.019	20.363	-0.426	-0.426	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.034	0.024	19.056	-0.284	-0.284	0.000	0.000	0.000	0.000
57	A	65	ILE	0	0.017	0.009	18.463	-0.497	-0.497	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.039	-0.020	16.727	-0.501	-0.501	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.952	-0.975	14.881	-17.315	-17.315	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.947	0.965	13.608	13.132	13.132	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.091	-0.027	13.733	-0.336	-0.336	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.082	0.050	8.050	-1.262	-1.262	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.075	-0.054	8.484	-0.579	-0.579	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.871	0.951	10.077	19.120	19.120	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.065	0.016	13.765	0.175	0.175	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.011	-0.004	17.134	0.710	0.710	0.000	0.000	0.000	0.000
67	A	75	ASP	-1	-0.833	-0.926	16.648	-15.500	-15.500	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.004	-0.012	17.905	0.372	0.372	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.007	0.004	20.552	0.378	0.378	0.000	0.000	0.000	0.000
70	A	78	ARG	1	1.003	1.007	23.574	11.433	11.433	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.081	-0.024	19.916	0.332	0.332	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.039	0.006	23.102	0.278	0.278	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.800	-0.881	25.832	-9.855	-9.855	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.954	0.989	23.206	11.564	11.564	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.035	-0.017	24.698	0.198	0.198	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.838	-0.929	29.082	-8.821	-8.821	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.917	-0.947	31.733	-8.591	-8.591	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.791	0.892	29.970	9.492	9.492	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.024	0.023	33.896	0.147	0.147	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.056	-0.024	29.611	0.024	0.024	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.053	-0.043	27.375	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.052	0.033	30.836	0.194	0.194	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.755	0.852	27.274	9.650	9.650	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.015	0.007	31.860	0.380	0.380	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.843	0.930	31.040	8.807	8.807	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.858	0.897	30.062	9.543	9.543	0.000	0.000	0.000	0.000
87	A	95	PRO	0	-0.016	-0.015	33.982	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.880	-0.934	36.142	-7.590	-7.590	0.000	0.000	0.000	0.000
89	A	97	ASN	0	-0.047	-0.025	29.943	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	98	ARG	1	1.044	1.014	32.335	7.666	7.666	0.000	0.000	0.000	0.000
91	A	99	ARG	1	0.971	0.993	25.405	10.872	10.872	0.000	0.000	0.000	0.000
92	A	100	VAL	0	-0.025	-0.004	27.268	-0.333	-0.333	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.004	0.003	27.851	0.383	0.383	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.811	-0.881	27.423	-9.995	-9.995	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.006	-0.007	26.384	0.289	0.289	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.088	0.051	27.379	-0.274	-0.274	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.007	0.005	27.155	0.032	0.032	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.002	0.000	29.998	0.172	0.172	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.849	-0.943	33.024	-7.855	-7.855	0.000	0.000	0.000	0.000
100	A	108	ALA	0	-0.012	-0.002	34.929	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.055	0.024	30.717	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.040	-0.021	29.915	-0.266	-0.266	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.770	0.864	31.588	7.795	7.795	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.024	0.017	29.441	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.025	-0.025	25.148	-0.179	-0.179	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.939	0.970	28.809	8.109	8.109	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.813	-0.881	31.510	-8.110	-8.110	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.023	-0.012	26.455	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.869	-0.912	27.409	-9.713	-9.713	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.827	-0.890	27.797	-8.839	-8.839	0.000	0.000	0.000	0.000
111	A	119	PRO	0	0.050	0.024	28.555	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.006	0.000	22.820	-0.317	-0.317	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.786	0.875	24.414	8.966	8.966	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.034	0.014	25.766	-0.199	-0.199	0.000	0.000	0.000	0.000
115	A	123	CYS	0	-0.052	0.001	22.839	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	124	HIS	1	0.839	0.901	19.129	12.752	12.752	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.829	-0.915	22.627	-10.096	-10.096	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.831	0.904	25.177	10.265	10.265	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.047	-0.026	18.522	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	128	LEU	0	0.030	0.019	19.523	-0.296	-0.296	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.007	0.011	22.103	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	130	HIS	0	-0.030	-0.034	23.238	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.017	0.009	17.290	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.051	0.035	21.023	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.021	-0.013	23.375	0.130	0.130	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.801	-0.888	21.606	-12.956	-12.956	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.943	-0.973	18.532	-15.088	-15.088	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.013	-0.008	22.448	0.163	0.163	0.000	0.000	0.000	0.000
129	A	137	HIS	0	-0.035	-0.007	26.006	0.360	0.360	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.786	-0.851	21.614	-13.221	-13.221	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.013	-0.007	24.944	0.127	0.127	0.000	0.000	0.000	0.000
132	A	140	ILE	0	0.003	-0.009	26.240	0.237	0.237	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.821	0.879	23.602	12.689	12.689	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.047	-0.038	22.761	0.149	0.149	0.000	0.000	0.000	0.000
135	A	143	MET	0	-0.042	-0.024	27.448	0.185	0.185	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.938	-0.966	30.418	-8.912	-8.912	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.076	-0.013	26.940	0.180	0.180	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.094	-0.038	30.129	0.418	0.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)