FMO DATABASE

FMODB ID: JQG79

Calculation Name: 3U97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U97

Chain ID: A

ChEMBL ID:

UniProt ID: Q57DF0

Base Structure: X-ray

Registration Date: 2023-09-23

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-486830.060721
FMO2-HF: Nuclear repulsion	456766.670686
FMO2-HF: Total energy	-30063.390036
FMO2-MP2: Total energy	-30151.091785

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:0:THR)

Summations of interaction energy for fragment #1(A:0: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.
-4.178	-0.188	1.252	-1.898	-3.344	-0.008

Interaction energy analysis for fragmet #1(A:0:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.031

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	2	LYS	1	0.922	0.957	2.415	-3.490	0.379	1.254	-1.893	-3.230	-0.008
4	A	3	ILE	0	0.049	0.034	5.067	0.386	0.439	-0.001	-0.003	-0.050	0.000
5	A	4	ILE	0	-0.005	-0.003	8.497	0.032	0.032	0.000	0.000	0.000	0.000
6	A	5	TRP	0	0.009	-0.019	10.978	0.074	0.074	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.884	-0.929	14.763	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.772	-0.868	17.862	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.038	0.008	19.314	0.020	0.020	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.882	0.944	19.935	0.216	0.216	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.817	0.852	16.852	0.235	0.235	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.009	-0.011	20.026	0.033	0.033	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.064	-0.039	23.366	0.019	0.019	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.035	-0.033	21.520	0.012	0.012	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.034	0.032	20.784	0.012	0.012	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.027	-0.009	24.329	0.013	0.013	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.851	0.925	27.006	0.116	0.116	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.043	-0.038	24.193	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.018	0.029	26.059	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.042	-0.015	21.189	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.703	-0.816	18.040	-0.216	-0.216	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.017	-0.021	15.094	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.049	-0.021	13.582	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.909	-0.950	13.717	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.111	-0.052	12.954	0.027	0.027	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.063	0.033	9.912	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.004	-0.025	4.542	-0.035	0.033	-0.001	-0.002	-0.064	0.000
28	A	27	GLU	-1	-0.867	-0.943	9.624	0.026	0.026	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.048	-0.015	12.688	0.018	0.018	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.010	-0.026	11.581	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.041	-0.014	11.432	0.029	0.029	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.002	0.022	15.040	0.024	0.024	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.068	-0.018	17.459	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.928	0.961	19.177	0.028	0.028	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.021	0.000	16.496	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	35	PHE	0	-0.012	-0.001	19.861	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.029	0.016	21.955	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.019	-0.017	23.054	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.939	0.965	24.405	0.112	0.112	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.017	0.010	23.985	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.814	-0.901	18.989	-0.214	-0.214	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.806	0.894	19.790	0.157	0.157	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.015	0.016	16.412	0.027	0.027	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.032	-0.012	19.638	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.016	0.012	17.314	0.011	0.011	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.013	-0.008	19.380	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.061	0.019	20.307	0.009	0.009	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.913	-0.948	21.329	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.019	-0.020	17.305	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.003	-0.014	19.151	0.013	0.013	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.040	0.031	20.652	0.009	0.009	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.041	-0.020	23.426	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.000	0.006	23.910	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.021	0.025	23.743	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.009	-0.003	18.603	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.002	-0.004	21.967	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.007	-0.002	15.919	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.039	-0.014	19.254	0.008	0.008	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.009	-0.013	13.957	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.954	0.973	15.624	0.386	0.386	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.027	0.021	12.736	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.012	0.006	11.017	0.065	0.065	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.037	0.016	10.236	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.005	-0.009	6.930	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.949	-0.965	5.559	-0.578	-0.578	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.004	-0.017	6.030	-1.094	-1.094	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.018	0.015	8.401	0.327	0.327	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.015	0.007	10.773	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.035	0.004	12.913	0.076	0.076	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.061	-0.023	15.433	0.016	0.016	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.001	-0.011	19.207	0.027	0.027	0.000	0.000	0.000	0.000
72	A	71	MET	0	0.010	0.027	18.069	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.947	0.988	20.808	0.099	0.099	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.073	0.038	24.265	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.031	-0.009	26.075	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.016	-0.014	28.141	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.014	0.013	31.610	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:THR)