FMO DATABASE

FMODB ID: 94432

Calculation Name: 5H72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H72

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZG2

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-388283.745881
FMO2-HF: Nuclear repulsion	361046.176989
FMO2-HF: Total energy	-27237.568892
FMO2-MP2: Total energy	-27316.359373

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:122:THR)

Summations of interaction energy for fragment #1(A:122: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.
-4.365	0.5	0.475	-1.959	-3.382	0.008

Interaction energy analysis for fragmet #1(A:122:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.014

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	A	124	TYR	0	0.025	-0.001	3.265	-3.641	-0.993	0.089	-1.123	-1.614	0.004
4	A	125	GLN	0	0.013	0.008	2.545	-1.996	-0.040	0.387	-0.803	-1.540	0.004
5	A	126	GLU	-1	-0.810	-0.879	4.125	-0.832	-0.571	-0.001	-0.033	-0.228	0.000
6	A	127	MET	0	-0.030	-0.002	5.923	0.672	0.672	0.000	0.000	0.000	0.000
7	A	128	PHE	0	0.048	-0.006	6.665	0.184	0.184	0.000	0.000	0.000	0.000
8	A	129	GLN	0	0.055	0.039	7.825	0.247	0.247	0.000	0.000	0.000	0.000
9	A	130	ARG	1	0.838	0.920	9.595	0.798	0.798	0.000	0.000	0.000	0.000
10	A	131	VAL	0	-0.005	-0.003	11.873	0.067	0.067	0.000	0.000	0.000	0.000
11	A	132	ASN	0	-0.004	-0.009	12.395	0.071	0.071	0.000	0.000	0.000	0.000
12	A	133	THR	0	-0.024	-0.014	13.155	0.022	0.022	0.000	0.000	0.000	0.000
13	A	134	ARG	1	0.857	0.911	15.609	0.094	0.094	0.000	0.000	0.000	0.000
14	A	135	ILE	0	0.023	0.000	16.403	0.016	0.016	0.000	0.000	0.000	0.000
15	A	136	ARG	1	0.821	0.901	16.909	0.029	0.029	0.000	0.000	0.000	0.000
16	A	137	GLU	-1	-0.827	-0.895	19.494	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	138	PHE	0	-0.030	-0.014	20.944	0.005	0.005	0.000	0.000	0.000	0.000
18	A	139	MET	0	-0.025	0.003	20.655	0.011	0.011	0.000	0.000	0.000	0.000
19	A	140	ILE	0	0.010	-0.004	22.130	0.001	0.001	0.000	0.000	0.000	0.000
20	A	141	ASN	0	-0.019	-0.010	25.630	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	142	GLU	-1	-0.851	-0.899	27.459	0.012	0.012	0.000	0.000	0.000	0.000
22	A	143	LEU	0	-0.042	-0.021	26.885	0.002	0.002	0.000	0.000	0.000	0.000
23	A	144	LYS	1	0.865	0.928	28.191	0.035	0.035	0.000	0.000	0.000	0.000
24	A	145	ASN	0	-0.065	-0.024	30.876	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	146	HIS	0	-0.069	-0.036	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	147	HIS	0	-0.065	-0.017	34.810	0.002	0.002	0.000	0.000	0.000	0.000
27	A	148	ASN	0	0.048	0.017	33.180	0.002	0.002	0.000	0.000	0.000	0.000
28	A	149	GLU	-1	-0.875	-0.957	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	150	ASP	-1	-0.880	-0.939	31.969	0.007	0.007	0.000	0.000	0.000	0.000
30	A	151	ASN	0	-0.064	-0.036	31.837	0.002	0.002	0.000	0.000	0.000	0.000
31	A	152	VAL	0	-0.033	-0.022	27.002	0.005	0.005	0.000	0.000	0.000	0.000
32	A	153	PHE	0	0.045	0.013	29.746	0.003	0.003	0.000	0.000	0.000	0.000
33	A	154	MET	0	-0.031	-0.006	31.956	0.002	0.002	0.000	0.000	0.000	0.000
34	A	155	LEU	0	-0.022	-0.026	28.826	0.003	0.003	0.000	0.000	0.000	0.000
35	A	156	ALA	0	-0.023	0.003	28.619	0.005	0.005	0.000	0.000	0.000	0.000
36	A	157	LYS	1	0.990	1.000	29.688	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	158	ASN	0	-0.059	-0.042	33.035	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	159	SER	0	-0.040	-0.018	28.272	0.006	0.006	0.000	0.000	0.000	0.000
39	A	160	GLY	0	-0.037	-0.008	29.166	0.004	0.004	0.000	0.000	0.000	0.000
40	A	161	ILE	0	-0.059	-0.026	24.889	0.000	0.000	0.000	0.000	0.000	0.000
41	A	162	GLU	-1	-0.951	-0.973	28.266	0.005	0.005	0.000	0.000	0.000	0.000
42	A	163	ILE	0	-0.063	-0.030	25.721	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	164	ALA	0	0.008	0.002	28.500	0.001	0.001	0.000	0.000	0.000	0.000
44	A	165	LYS	1	0.841	0.902	25.679	0.052	0.052	0.000	0.000	0.000	0.000
45	A	166	ILE	0	0.073	0.036	26.706	0.001	0.001	0.000	0.000	0.000	0.000
46	A	167	GLU	-1	-0.854	-0.924	23.031	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	168	GLU	-1	-0.821	-0.900	21.972	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	169	ALA	0	0.012	0.029	22.898	0.009	0.009	0.000	0.000	0.000	0.000
49	A	170	PRO	0	0.071	0.042	19.914	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	171	ASN	0	0.045	0.006	16.432	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	172	ALA	0	-0.022	-0.006	20.149	0.002	0.002	0.000	0.000	0.000	0.000
52	A	173	VAL	0	0.010	0.016	22.422	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	174	LEU	0	-0.015	-0.013	21.179	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	175	ILE	0	0.021	-0.001	19.400	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	176	PRO	0	-0.010	-0.005	23.974	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	177	ALA	0	0.056	0.034	27.280	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	178	PHE	0	0.022	0.007	25.488	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	179	VAL	0	-0.011	-0.009	26.549	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	180	LEU	0	-0.025	-0.009	29.210	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	181	GLY	0	0.077	0.037	31.441	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	182	GLH	0	-0.109	-0.083	29.393	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	183	LEU	0	-0.023	-0.005	32.598	0.000	0.000	0.000	0.000	0.000	0.000
63	A	184	GLU	-1	-0.835	-0.905	35.017	0.026	0.026	0.000	0.000	0.000	0.000
64	A	185	VAL	0	-0.008	0.037	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	186	ALA	0	-0.036	-0.010	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	187	PHE	0	-0.092	-0.046	37.204	0.000	0.000	0.000	0.000	0.000	0.000
67	A	188	LYS	1	0.882	0.911	40.657	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:122:THR)