FMO DATABASE

FMODB ID: LZZ19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-388138.540634
FMO2-HF: Nuclear repulsion	360901.314101
FMO2-HF: Total energy	-27237.226534
FMO2-MP2: Total energy	-27316.018959

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.
-3.805	1.39	0.422	-2.152	-3.464	0.007

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 : -0.004

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	0.023	-0.003	3.312	-3.524	-0.850	0.083	-1.108	-1.649	0.004
4	A	125	GLN	0	0.010	0.006	2.626	-1.790	0.434	0.339	-0.997	-1.566	0.003
5	A	126	GLU	-1	-0.843	-0.916	3.775	-0.058	0.239	0.000	-0.047	-0.249	0.000
6	A	127	MET	0	-0.028	-0.006	5.624	0.624	0.624	0.000	0.000	0.000	0.000
7	A	128	PHE	0	0.030	-0.012	6.793	0.197	0.197	0.000	0.000	0.000	0.000
8	A	129	GLN	0	0.036	0.028	7.710	0.177	0.177	0.000	0.000	0.000	0.000
9	A	130	ARG	1	0.894	0.961	9.510	0.383	0.383	0.000	0.000	0.000	0.000
10	A	131	VAL	0	-0.002	0.001	11.646	0.054	0.054	0.000	0.000	0.000	0.000
11	A	132	ASN	0	0.027	0.011	12.419	0.047	0.047	0.000	0.000	0.000	0.000
12	A	133	THR	0	-0.013	-0.004	13.124	0.026	0.026	0.000	0.000	0.000	0.000
13	A	134	ARG	1	0.889	0.939	15.519	0.039	0.039	0.000	0.000	0.000	0.000
14	A	135	ILE	0	0.018	-0.002	16.491	0.010	0.010	0.000	0.000	0.000	0.000
15	A	136	ARG	1	0.831	0.918	16.954	0.003	0.003	0.000	0.000	0.000	0.000
16	A	137	GLU	-1	-0.875	-0.931	19.512	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	138	PHE	0	-0.042	-0.019	21.038	0.003	0.003	0.000	0.000	0.000	0.000
18	A	139	MET	0	-0.020	0.004	20.609	0.004	0.004	0.000	0.000	0.000	0.000
19	A	140	ILE	0	0.020	0.001	22.157	0.001	0.001	0.000	0.000	0.000	0.000
20	A	141	ASN	0	-0.011	-0.009	25.555	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	142	GLU	-1	-0.885	-0.928	27.381	0.011	0.011	0.000	0.000	0.000	0.000
22	A	143	LEU	0	-0.032	-0.019	26.936	0.001	0.001	0.000	0.000	0.000	0.000
23	A	144	LYS	1	0.872	0.938	28.195	0.004	0.004	0.000	0.000	0.000	0.000
24	A	145	ASN	0	-0.053	-0.021	31.006	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	146	HIS	0	-0.062	-0.024	32.451	0.000	0.000	0.000	0.000	0.000	0.000
26	A	147	HIS	0	-0.056	-0.013	34.819	0.000	0.000	0.000	0.000	0.000	0.000
27	A	148	ASN	0	0.057	0.025	32.999	0.000	0.000	0.000	0.000	0.000	0.000
28	A	149	GLU	-1	-0.892	-0.967	31.417	0.006	0.006	0.000	0.000	0.000	0.000
29	A	150	ASP	-1	-0.866	-0.931	32.100	0.009	0.009	0.000	0.000	0.000	0.000
30	A	151	ASN	0	-0.056	-0.020	31.862	0.001	0.001	0.000	0.000	0.000	0.000
31	A	152	VAL	0	-0.034	-0.023	27.351	0.002	0.002	0.000	0.000	0.000	0.000
32	A	153	PHE	0	0.031	0.009	29.921	0.001	0.001	0.000	0.000	0.000	0.000
33	A	154	MET	0	-0.027	-0.006	32.169	0.000	0.000	0.000	0.000	0.000	0.000
34	A	155	LEU	0	-0.024	-0.025	28.906	0.001	0.001	0.000	0.000	0.000	0.000
35	A	156	ALA	0	-0.026	0.003	28.916	0.002	0.002	0.000	0.000	0.000	0.000
36	A	157	LYS	1	0.992	0.996	29.975	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	158	ASN	0	-0.051	-0.034	33.266	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	159	SER	0	-0.049	-0.024	28.687	0.001	0.001	0.000	0.000	0.000	0.000
39	A	160	GLY	0	-0.036	-0.007	29.560	0.002	0.002	0.000	0.000	0.000	0.000
40	A	161	ILE	0	-0.051	-0.024	25.072	0.001	0.001	0.000	0.000	0.000	0.000
41	A	162	GLU	-1	-0.964	-0.980	28.635	0.012	0.012	0.000	0.000	0.000	0.000
42	A	163	ILE	0	-0.049	-0.020	26.152	0.001	0.001	0.000	0.000	0.000	0.000
43	A	164	ALA	0	0.009	0.002	28.737	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	165	LYS	1	0.914	0.963	26.502	0.002	0.002	0.000	0.000	0.000	0.000
45	A	166	ILE	0	0.068	0.030	26.721	0.001	0.001	0.000	0.000	0.000	0.000
46	A	167	GLU	-1	-0.873	-0.939	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	168	GLU	-1	-0.868	-0.951	22.106	0.006	0.006	0.000	0.000	0.000	0.000
48	A	169	ALA	0	0.000	0.022	23.142	0.005	0.005	0.000	0.000	0.000	0.000
49	A	170	PRO	0	0.070	0.036	20.151	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	171	ASN	0	0.044	0.000	16.448	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	172	ALA	0	-0.025	-0.007	20.358	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	173	VAL	0	0.016	0.022	22.696	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	174	LEU	0	-0.018	-0.017	21.206	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	175	ILE	0	0.021	-0.001	19.564	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	176	PRO	0	-0.016	-0.006	24.101	0.000	0.000	0.000	0.000	0.000	0.000
56	A	177	ALA	0	0.061	0.033	27.365	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	178	PHE	0	0.016	0.005	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	179	VAL	0	-0.013	-0.008	26.596	0.000	0.000	0.000	0.000	0.000	0.000
59	A	180	LEU	0	-0.022	-0.012	29.201	0.000	0.000	0.000	0.000	0.000	0.000
60	A	181	GLY	0	0.068	0.033	31.516	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	182	GLH	0	-0.108	-0.074	29.432	0.000	0.000	0.000	0.000	0.000	0.000
62	A	183	LEU	0	-0.025	-0.007	32.592	0.000	0.000	0.000	0.000	0.000	0.000
63	A	184	GLU	-1	-0.848	-0.920	35.013	0.013	0.013	0.000	0.000	0.000	0.000
64	A	185	VAL	0	-0.004	0.037	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	186	ALA	0	-0.043	-0.014	35.566	0.000	0.000	0.000	0.000	0.000	0.000
66	A	187	PHE	0	-0.099	-0.049	37.254	0.000	0.000	0.000	0.000	0.000	0.000
67	A	188	LYS	1	0.894	0.919	40.657	-0.012	-0.012	0.000	0.000	0.000	0.000

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