FMO DATABASE

FMODB ID: 3QVJL

Calculation Name: 3R3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R3P

Chain ID: A

ChEMBL ID:

UniProt ID: A7KV39

Base Structure: X-ray

Registration Date: 2023-06-19

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-759837.281252
FMO2-HF: Nuclear repulsion	720287.87985
FMO2-HF: Total energy	-39549.401402
FMO2-MP2: Total energy	-39667.546478

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:167:THR)

Summations of interaction energy for fragment #1(A:167:THR)

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.
-10.054	-9.672	13.201	-5.179	-8.403	0.012

Interaction energy analysis for fragmet #1(A:167:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.002

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	169	PRO	0	0.094	0.025	3.505	-2.206	-0.039	-0.003	-1.102	-1.063	0.001
4	A	170	GLU	-1	-0.822	-0.898	5.954	0.070	0.070	0.000	0.000	0.000	0.000
5	A	171	ARG	1	0.922	0.967	1.853	-10.791	-14.588	12.929	-3.323	-5.809	0.015
6	A	172	ARG	1	0.956	0.966	2.615	4.636	6.586	0.276	-0.749	-1.477	-0.004
7	A	173	VAL	0	0.023	0.016	4.886	0.317	0.379	-0.001	-0.005	-0.054	0.000
8	A	174	LYS	1	0.863	0.925	7.911	-0.368	-0.368	0.000	0.000	0.000	0.000
9	A	175	GLU	-1	-0.951	-0.973	5.264	0.144	0.144	0.000	0.000	0.000	0.000
10	A	176	ILE	0	0.010	0.011	8.759	0.026	0.026	0.000	0.000	0.000	0.000
11	A	177	LEU	0	-0.034	-0.023	10.961	0.076	0.076	0.000	0.000	0.000	0.000
12	A	178	ASP	-1	-0.757	-0.867	11.983	0.279	0.279	0.000	0.000	0.000	0.000
13	A	179	GLU	-1	-0.985	-0.979	11.154	-0.545	-0.545	0.000	0.000	0.000	0.000
14	A	180	MET	0	-0.130	-0.064	14.533	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	181	ASP	-1	-0.939	-0.960	16.612	0.005	0.005	0.000	0.000	0.000	0.000
16	A	182	ILE	0	-0.056	-0.019	16.670	0.003	0.003	0.000	0.000	0.000	0.000
17	A	183	VAL	0	0.014	-0.001	16.677	0.023	0.023	0.000	0.000	0.000	0.000
18	A	184	TYR	0	-0.104	-0.080	13.073	0.007	0.007	0.000	0.000	0.000	0.000
19	A	185	PHE	0	-0.071	-0.021	17.947	0.042	0.042	0.000	0.000	0.000	0.000
20	A	186	THR	0	0.024	-0.008	12.179	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	187	HIS	0	-0.077	-0.044	10.910	0.092	0.092	0.000	0.000	0.000	0.000
22	A	188	HIS	0	0.012	0.021	16.088	0.031	0.031	0.000	0.000	0.000	0.000
23	A	189	VAL	0	0.016	-0.003	19.684	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	190	VAL	0	-0.016	-0.017	22.678	0.005	0.005	0.000	0.000	0.000	0.000
25	A	191	GLU	-1	-0.871	-0.938	25.111	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	192	GLY	0	-0.029	-0.010	26.883	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	193	TRP	0	-0.062	-0.036	23.235	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	194	ASN	0	0.015	0.010	18.335	0.027	0.027	0.000	0.000	0.000	0.000
29	A	195	VAL	0	-0.014	-0.006	17.902	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	196	ALA	0	0.037	0.034	12.399	0.051	0.051	0.000	0.000	0.000	0.000
31	A	197	PHE	0	0.041	0.020	9.680	0.063	0.063	0.000	0.000	0.000	0.000
32	A	198	TYR	0	-0.024	-0.005	15.584	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	199	LEU	0	0.065	0.018	16.632	0.028	0.028	0.000	0.000	0.000	0.000
34	A	200	GLY	0	0.017	0.022	20.418	0.014	0.014	0.000	0.000	0.000	0.000
35	A	201	LYS	1	0.935	0.946	24.117	0.031	0.031	0.000	0.000	0.000	0.000
36	A	202	LYS	1	0.926	0.979	25.773	0.055	0.055	0.000	0.000	0.000	0.000
37	A	203	LEU	0	0.029	0.031	21.872	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	204	ALA	0	-0.012	-0.011	19.467	0.019	0.019	0.000	0.000	0.000	0.000
39	A	205	ILE	0	0.025	0.018	13.706	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	206	GLU	-1	-0.846	-0.944	15.172	-0.270	-0.270	0.000	0.000	0.000	0.000
41	A	207	VAL	0	-0.021	0.006	9.715	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	208	ASN	0	-0.024	-0.011	12.605	0.061	0.061	0.000	0.000	0.000	0.000
43	A	209	GLY	0	0.089	0.043	12.679	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	210	VAL	0	0.023	0.014	14.615	0.112	0.112	0.000	0.000	0.000	0.000
45	A	211	TYR	0	-0.094	-0.070	14.492	0.098	0.098	0.000	0.000	0.000	0.000
46	A	212	TRP	0	0.094	0.052	10.270	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	213	ALA	0	0.022	0.012	11.448	0.092	0.092	0.000	0.000	0.000	0.000
48	A	214	SER	0	-0.020	-0.008	12.036	0.021	0.021	0.000	0.000	0.000	0.000
49	A	215	LYS	1	0.882	0.974	13.918	0.464	0.464	0.000	0.000	0.000	0.000
50	A	216	GLN	0	0.014	0.002	15.325	0.022	0.022	0.000	0.000	0.000	0.000
51	A	217	LYS	1	0.921	0.956	18.985	0.271	0.271	0.000	0.000	0.000	0.000
52	A	218	ASN	0	0.048	0.005	20.971	0.027	0.027	0.000	0.000	0.000	0.000
53	A	219	VAL	0	0.083	0.051	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	220	ASN	0	0.023	0.006	25.057	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	221	LYS	1	0.921	0.968	23.813	0.103	0.103	0.000	0.000	0.000	0.000
56	A	222	ASP	-1	-0.828	-0.914	20.336	-0.261	-0.261	0.000	0.000	0.000	0.000
57	A	223	LYS	1	0.946	0.972	23.396	0.160	0.160	0.000	0.000	0.000	0.000
58	A	224	ARG	1	0.913	0.958	26.567	0.099	0.099	0.000	0.000	0.000	0.000
59	A	225	LYS	1	0.900	0.963	19.326	0.220	0.220	0.000	0.000	0.000	0.000
60	A	226	LEU	0	0.032	0.015	21.589	0.011	0.011	0.000	0.000	0.000	0.000
61	A	227	SER	0	-0.085	-0.041	25.539	0.010	0.010	0.000	0.000	0.000	0.000
62	A	228	GLU	-1	-0.857	-0.941	28.801	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	229	LEU	0	0.024	0.034	23.419	0.009	0.009	0.000	0.000	0.000	0.000
64	A	230	HIS	0	0.024	0.018	27.509	0.003	0.003	0.000	0.000	0.000	0.000
65	A	231	SER	0	-0.109	-0.068	28.818	0.010	0.010	0.000	0.000	0.000	0.000
66	A	232	LYS	1	0.935	0.969	30.075	0.072	0.072	0.000	0.000	0.000	0.000
67	A	233	GLY	0	-0.037	-0.023	30.692	0.008	0.008	0.000	0.000	0.000	0.000
68	A	234	TYR	0	-0.105	-0.059	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	235	ARG	1	0.890	0.959	24.708	0.133	0.133	0.000	0.000	0.000	0.000
70	A	236	VAL	0	0.013	-0.005	19.778	0.004	0.004	0.000	0.000	0.000	0.000
71	A	237	LEU	0	0.002	0.016	16.754	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	238	THR	0	-0.024	-0.025	16.441	0.005	0.005	0.000	0.000	0.000	0.000
73	A	239	ILE	0	-0.029	-0.009	11.424	0.020	0.020	0.000	0.000	0.000	0.000
74	A	240	GLU	-1	-0.889	-0.946	12.901	-0.678	-0.678	0.000	0.000	0.000	0.000
75	A	241	ASP	-1	-0.895	-0.973	9.475	-1.307	-1.307	0.000	0.000	0.000	0.000
76	A	242	ASP	-1	-0.908	-0.963	9.761	-1.259	-1.259	0.000	0.000	0.000	0.000
77	A	243	GLU	-1	-0.897	-0.957	12.276	-0.748	-0.748	0.000	0.000	0.000	0.000
78	A	244	LEU	0	-0.050	-0.025	6.184	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	245	ASN	0	-0.117	-0.047	9.304	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	246	ASP	-1	-0.867	-0.937	10.856	-0.566	-0.566	0.000	0.000	0.000	0.000
81	A	247	ILE	0	0.022	-0.004	8.873	0.089	0.089	0.000	0.000	0.000	0.000
82	A	248	ASP	-1	-0.931	-0.958	11.818	-0.412	-0.412	0.000	0.000	0.000	0.000
83	A	249	LYS	1	0.966	1.000	15.330	0.583	0.583	0.000	0.000	0.000	0.000
84	A	250	VAL	0	0.016	0.005	11.149	0.073	0.073	0.000	0.000	0.000	0.000
85	A	251	LYS	1	0.989	0.989	12.132	0.754	0.754	0.000	0.000	0.000	0.000
86	A	252	GLN	0	0.042	0.035	15.030	0.063	0.063	0.000	0.000	0.000	0.000
87	A	253	GLN	0	-0.096	-0.058	16.465	0.083	0.083	0.000	0.000	0.000	0.000
88	A	254	ILE	0	0.050	0.016	12.611	0.052	0.052	0.000	0.000	0.000	0.000
89	A	255	GLN	0	0.012	0.020	17.171	0.043	0.043	0.000	0.000	0.000	0.000
90	A	256	LYS	1	0.898	0.946	19.764	0.372	0.372	0.000	0.000	0.000	0.000
91	A	257	PHE	0	-0.026	0.017	19.630	0.030	0.030	0.000	0.000	0.000	0.000
92	A	258	TRP	0	0.090	0.034	19.966	0.024	0.024	0.000	0.000	0.000	0.000
93	A	259	VAL	0	0.011	-0.007	21.970	0.025	0.025	0.000	0.000	0.000	0.000
94	A	260	THR	0	-0.086	-0.066	24.912	0.018	0.018	0.000	0.000	0.000	0.000
95	A	261	HIS	0	-0.056	-0.025	24.623	0.018	0.018	0.000	0.000	0.000	0.000
96	A	262	ILE	0	-0.040	-0.008	24.280	0.016	0.016	0.000	0.000	0.000	0.000
97	A	263	SER	0	-0.070	-0.016	26.683	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:167:THR)