FMO DATABASE

FMODB ID: MVV5Z

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	OptAll
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	-389116.62841
FMO2-HF: Nuclear repulsion	361878.994774
FMO2-HF: Total energy	-27237.633637
FMO2-MP2: Total energy	-27316.40711

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.
-1.421	2.505	0.312	-1.538	-2.701	0.003

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 : 0.066 / q_NPA : 0.015

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	124	TYR	0	0.028	0.005	3.589	-2.346	-0.475	0.011	-0.759	-1.124	0.001
4	A	125	GLN	0	0.029	0.017	2.469	-1.167	0.655	0.302	-0.760	-1.364	0.002
5	A	126	GLU	-1	-0.811	-0.868	4.311	-0.635	-0.402	-0.001	-0.019	-0.213	0.000
6	A	127	MET	0	-0.031	-0.002	6.235	0.723	0.723	0.000	0.000	0.000	0.000
7	A	128	PHE	0	0.056	-0.004	7.143	0.265	0.265	0.000	0.000	0.000	0.000
8	A	129	GLN	0	0.058	0.040	7.922	0.351	0.351	0.000	0.000	0.000	0.000
9	A	130	ARG	1	0.819	0.902	9.749	1.007	1.007	0.000	0.000	0.000	0.000
10	A	131	VAL	0	0.004	0.006	11.955	0.097	0.097	0.000	0.000	0.000	0.000
11	A	132	ASN	0	0.007	-0.003	12.352	0.109	0.109	0.000	0.000	0.000	0.000
12	A	133	THR	0	-0.031	-0.019	13.207	0.045	0.045	0.000	0.000	0.000	0.000
13	A	134	ARG	1	0.864	0.909	15.620	0.189	0.189	0.000	0.000	0.000	0.000
14	A	135	ILE	0	0.019	0.002	16.180	0.030	0.030	0.000	0.000	0.000	0.000
15	A	136	ARG	1	0.801	0.885	16.887	0.131	0.131	0.000	0.000	0.000	0.000
16	A	137	GLU	-1	-0.823	-0.895	19.277	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	138	PHE	0	-0.023	-0.008	20.680	0.012	0.012	0.000	0.000	0.000	0.000
18	A	139	MET	0	-0.022	-0.001	20.493	0.017	0.017	0.000	0.000	0.000	0.000
19	A	140	ILE	0	0.010	0.002	22.091	0.007	0.007	0.000	0.000	0.000	0.000
20	A	141	ASN	0	-0.020	-0.014	25.557	0.002	0.002	0.000	0.000	0.000	0.000
21	A	142	GLU	-1	-0.845	-0.886	27.401	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	143	LEU	0	-0.049	-0.030	26.611	0.004	0.004	0.000	0.000	0.000	0.000
23	A	144	LYS	1	0.864	0.940	28.274	0.077	0.077	0.000	0.000	0.000	0.000
24	A	145	ASN	0	-0.086	-0.044	30.674	0.004	0.004	0.000	0.000	0.000	0.000
25	A	146	HIS	0	-0.068	-0.048	31.995	0.004	0.004	0.000	0.000	0.000	0.000
26	A	147	HIS	0	-0.068	-0.016	34.764	0.003	0.003	0.000	0.000	0.000	0.000
27	A	148	ASN	0	0.057	0.032	33.298	0.004	0.004	0.000	0.000	0.000	0.000
28	A	149	GLU	-1	-0.868	-0.959	31.010	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	150	ASP	-1	-0.883	-0.942	31.774	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	151	ASN	0	-0.056	-0.036	31.744	0.004	0.004	0.000	0.000	0.000	0.000
31	A	152	VAL	0	-0.038	-0.030	26.790	0.003	0.003	0.000	0.000	0.000	0.000
32	A	153	PHE	0	0.027	0.008	29.537	0.002	0.002	0.000	0.000	0.000	0.000
33	A	154	MET	0	-0.010	0.008	31.748	0.003	0.003	0.000	0.000	0.000	0.000
34	A	155	LEU	0	-0.006	-0.011	28.789	0.004	0.004	0.000	0.000	0.000	0.000
35	A	156	ALA	0	0.001	0.018	28.152	0.005	0.005	0.000	0.000	0.000	0.000
36	A	157	LYS	1	0.966	0.987	29.256	0.006	0.006	0.000	0.000	0.000	0.000
37	A	158	ASN	0	-0.049	-0.042	32.737	0.000	0.000	0.000	0.000	0.000	0.000
38	A	159	SER	0	-0.055	-0.028	28.039	0.006	0.006	0.000	0.000	0.000	0.000
39	A	160	GLY	0	-0.036	-0.006	29.315	0.003	0.003	0.000	0.000	0.000	0.000
40	A	161	ILE	0	-0.073	-0.037	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	162	GLU	-1	-0.942	-0.967	28.366	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	163	ILE	0	-0.065	-0.039	25.706	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	164	ALA	0	0.006	0.004	28.487	0.004	0.004	0.000	0.000	0.000	0.000
44	A	165	LYS	1	0.831	0.897	25.664	0.098	0.098	0.000	0.000	0.000	0.000
45	A	166	ILE	0	0.061	0.032	26.571	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	167	GLU	-1	-0.830	-0.927	23.314	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	168	GLU	-1	-0.814	-0.884	21.847	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	169	ALA	0	0.022	0.034	22.503	0.007	0.007	0.000	0.000	0.000	0.000
49	A	170	PRO	0	0.062	0.037	19.855	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	171	ASN	0	0.037	-0.001	16.249	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	172	ALA	0	-0.025	-0.012	19.786	0.005	0.005	0.000	0.000	0.000	0.000
52	A	173	VAL	0	-0.001	0.015	21.957	0.005	0.005	0.000	0.000	0.000	0.000
53	A	174	LEU	0	0.002	-0.007	21.138	0.001	0.001	0.000	0.000	0.000	0.000
54	A	175	ILE	0	0.018	0.007	19.043	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	176	PRO	0	-0.012	-0.010	23.642	0.001	0.001	0.000	0.000	0.000	0.000
56	A	177	ALA	0	0.055	0.030	26.976	0.000	0.000	0.000	0.000	0.000	0.000
57	A	178	PHE	0	0.030	0.013	25.217	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	179	VAL	0	-0.030	-0.018	26.371	0.001	0.001	0.000	0.000	0.000	0.000
59	A	180	LEU	0	-0.028	-0.005	28.946	0.002	0.002	0.000	0.000	0.000	0.000
60	A	181	GLY	0	0.079	0.040	31.343	0.000	0.000	0.000	0.000	0.000	0.000
61	A	182	GLH	0	-0.093	-0.070	28.945	0.000	0.000	0.000	0.000	0.000	0.000
62	A	183	LEU	0	-0.028	-0.015	32.186	0.002	0.002	0.000	0.000	0.000	0.000
63	A	184	GLU	-1	-0.855	-0.925	34.603	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	185	VAL	0	-0.018	0.001	35.028	0.000	0.000	0.000	0.000	0.000	0.000
65	A	186	ALA	0	-0.040	-0.016	35.411	0.001	0.001	0.000	0.000	0.000	0.000
66	A	187	PHE	0	-0.052	-0.015	37.216	0.002	0.002	0.000	0.000	0.000	0.000
67	A	188	LYS	1	0.887	0.945	40.372	0.001	0.001	0.000	0.000	0.000	0.000

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