FMO DATABASE

FMODB ID: 22Q1R

Calculation Name: 2ZXX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXX

Chain ID: B

ChEMBL ID:

UniProt ID: Q8R4E9

Base Structure: X-ray

Registration Date: 2023-06-20

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-381568.632198
FMO2-HF: Nuclear repulsion	349273.945262
FMO2-HF: Total energy	-32294.686935
FMO2-MP2: Total energy	-32390.11997

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(B:79:THR)

Summations of interaction energy for fragment #1(B:79: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.
0.287	1.693	-0.018	-0.63	-0.757	0.001

Interaction energy analysis for fragmet #1(B:79:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.030

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	B	81	GLU	-1	-0.866	-0.925	3.847	1.706	3.112	-0.018	-0.630	-0.757	0.001
4	B	82	ALA	0	-0.001	-0.004	6.069	0.430	0.430	0.000	0.000	0.000	0.000
5	B	83	PHE	0	0.029	0.020	7.220	-0.170	-0.170	0.000	0.000	0.000	0.000
6	B	84	ASP	-1	-0.690	-0.806	8.313	-0.366	-0.366	0.000	0.000	0.000	0.000
7	B	85	LEU	0	-0.059	-0.016	5.825	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	86	ILE	0	-0.084	-0.052	9.967	-0.102	-0.102	0.000	0.000	0.000	0.000
9	B	87	SER	0	-0.014	-0.002	13.106	-0.044	-0.044	0.000	0.000	0.000	0.000
10	B	88	LYS	1	0.858	0.933	15.157	-0.223	-0.223	0.000	0.000	0.000	0.000
11	B	89	GLU	-1	-0.851	-0.930	17.451	-0.051	-0.051	0.000	0.000	0.000	0.000
12	B	90	ASN	0	-0.060	-0.038	16.730	-0.011	-0.011	0.000	0.000	0.000	0.000
13	B	91	PRO	0	0.001	0.016	11.992	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	92	SER	0	0.004	-0.034	10.138	-0.168	-0.168	0.000	0.000	0.000	0.000
15	B	93	SER	0	-0.028	-0.026	12.320	-0.083	-0.083	0.000	0.000	0.000	0.000
16	B	94	GLN	0	-0.062	-0.057	6.923	-0.611	-0.611	0.000	0.000	0.000	0.000
17	B	95	TYR	0	0.044	0.023	8.175	-0.288	-0.288	0.000	0.000	0.000	0.000
18	B	96	TRP	0	0.015	0.006	9.552	-0.065	-0.065	0.000	0.000	0.000	0.000
19	B	97	LYS	1	0.948	0.980	10.062	1.106	1.106	0.000	0.000	0.000	0.000
20	B	98	GLU	-1	-0.840	-0.904	5.671	-2.263	-2.263	0.000	0.000	0.000	0.000
21	B	99	VAL	0	0.015	0.006	9.413	0.147	0.147	0.000	0.000	0.000	0.000
22	B	100	ALA	0	-0.038	-0.022	12.036	0.079	0.079	0.000	0.000	0.000	0.000
23	B	101	GLU	-1	-0.773	-0.832	11.070	-0.516	-0.516	0.000	0.000	0.000	0.000
24	B	102	GLN	0	-0.009	-0.021	8.827	0.250	0.250	0.000	0.000	0.000	0.000
25	B	103	ARG	1	0.944	0.957	13.320	0.344	0.344	0.000	0.000	0.000	0.000
26	B	104	ARG	1	0.869	0.916	15.248	0.507	0.507	0.000	0.000	0.000	0.000
27	B	105	LYS	1	0.829	0.906	11.513	0.696	0.696	0.000	0.000	0.000	0.000
28	B	106	ALA	0	0.015	0.014	17.300	0.041	0.041	0.000	0.000	0.000	0.000
29	B	107	LEU	0	-0.030	-0.026	19.122	0.026	0.026	0.000	0.000	0.000	0.000
30	B	108	TYR	0	-0.020	0.005	20.871	0.021	0.021	0.000	0.000	0.000	0.000
31	B	109	GLU	-1	-0.780	-0.907	20.279	-0.182	-0.182	0.000	0.000	0.000	0.000
32	B	110	ALA	0	-0.009	0.002	22.689	0.019	0.019	0.000	0.000	0.000	0.000
33	B	111	LEU	0	-0.028	-0.017	24.727	0.016	0.016	0.000	0.000	0.000	0.000
34	B	112	LYS	1	0.851	0.917	23.668	0.189	0.189	0.000	0.000	0.000	0.000
35	B	113	GLU	-1	-0.859	-0.907	27.115	-0.094	-0.094	0.000	0.000	0.000	0.000
36	B	114	ASN	0	0.012	-0.016	28.701	0.013	0.013	0.000	0.000	0.000	0.000
37	B	115	GLU	-1	-0.961	-0.962	30.782	-0.112	-0.112	0.000	0.000	0.000	0.000
38	B	116	LYS	1	0.851	0.913	30.406	0.098	0.098	0.000	0.000	0.000	0.000
39	B	117	LEU	0	-0.048	-0.036	31.395	0.007	0.007	0.000	0.000	0.000	0.000
40	B	118	HIS	0	-0.005	0.000	34.398	0.010	0.010	0.000	0.000	0.000	0.000
41	B	119	LYS	1	0.888	0.947	36.595	0.074	0.074	0.000	0.000	0.000	0.000
42	B	120	GLU	-1	-0.849	-0.913	35.325	-0.061	-0.061	0.000	0.000	0.000	0.000
43	B	121	ILE	0	-0.007	-0.015	37.566	0.004	0.004	0.000	0.000	0.000	0.000
44	B	122	GLU	-1	-0.843	-0.892	40.819	-0.062	-0.062	0.000	0.000	0.000	0.000
45	B	123	GLN	0	-0.031	-0.032	40.033	0.001	0.001	0.000	0.000	0.000	0.000
46	B	124	LYS	1	0.853	0.899	38.882	0.057	0.057	0.000	0.000	0.000	0.000
47	B	125	ASP	-1	-0.868	-0.925	44.470	-0.045	-0.045	0.000	0.000	0.000	0.000
48	B	126	SER	0	-0.079	-0.028	46.569	0.003	0.003	0.000	0.000	0.000	0.000
49	B	127	GLU	-1	-0.911	-0.969	47.624	-0.034	-0.034	0.000	0.000	0.000	0.000
50	B	128	ILE	0	0.039	0.016	46.467	0.003	0.003	0.000	0.000	0.000	0.000
51	B	129	ALA	0	-0.029	-0.005	50.175	0.002	0.002	0.000	0.000	0.000	0.000
52	B	130	ARG	1	0.739	0.849	51.570	0.033	0.033	0.000	0.000	0.000	0.000
53	B	131	LEU	0	0.030	0.018	51.082	0.002	0.002	0.000	0.000	0.000	0.000
54	B	132	ARG	1	0.928	0.959	53.436	0.032	0.032	0.000	0.000	0.000	0.000
55	B	133	LYS	1	0.842	0.916	56.200	0.028	0.028	0.000	0.000	0.000	0.000
56	B	134	GLU	-1	-0.807	-0.877	56.833	-0.027	-0.027	0.000	0.000	0.000	0.000
57	B	135	ASN	0	0.018	-0.019	56.305	0.002	0.002	0.000	0.000	0.000	0.000
58	B	136	LYS	1	0.785	0.905	59.986	0.023	0.023	0.000	0.000	0.000	0.000
59	B	137	ASP	-1	-0.769	-0.888	62.188	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	138	LEU	0	-0.002	0.006	61.383	0.001	0.001	0.000	0.000	0.000	0.000
61	B	139	ALA	0	-0.003	0.017	64.112	0.001	0.001	0.000	0.000	0.000	0.000
62	B	140	GLU	-1	-0.803	-0.894	65.828	-0.020	-0.020	0.000	0.000	0.000	0.000
63	B	141	VAL	0	-0.028	-0.008	67.627	0.001	0.001	0.000	0.000	0.000	0.000
64	B	142	ALA	0	-0.018	-0.024	68.190	0.001	0.001	0.000	0.000	0.000	0.000
65	B	143	GLU	-1	-0.944	-0.953	70.030	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	144	HIS	0	-0.033	-0.031	71.835	0.001	0.001	0.000	0.000	0.000	0.000
67	B	145	VAL	0	-0.021	-0.013	72.494	0.001	0.001	0.000	0.000	0.000	0.000
68	B	146	GLN	0	-0.043	-0.032	71.427	0.001	0.001	0.000	0.000	0.000	0.000
69	B	147	TYR	0	0.056	0.028	75.995	0.001	0.001	0.000	0.000	0.000	0.000
70	B	148	MET	0	-0.043	-0.021	77.897	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	ALA	0	-0.021	-0.014	78.742	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	GLU	-1	-0.874	-0.930	79.568	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	151	VAL	0	-0.109	-0.058	82.390	0.000	0.000	0.000	0.000	0.000	0.000
74	B	152	ILE	0	-0.046	-0.034	82.522	0.000	0.000	0.000	0.000	0.000	0.000
75	B	153	GLU	-1	-0.951	-0.963	84.556	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	154	ARG	1	0.937	0.972	85.198	0.011	0.011	0.000	0.000	0.000	0.000
77	B	155	LEU	0	-0.103	-0.016	87.426	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	SER	0	-0.027	-0.025	90.263	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:79:THR)