FMO DATABASE

FMODB ID: V2441

Calculation Name: 2ZXX-B-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-381245.814442
FMO2-HF: Nuclear repulsion	348933.000033
FMO2-HF: Total energy	-32312.814409
FMO2-MP2: Total energy	-32408.356652

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.
0.475	1.814	-0.012	-0.613	-0.715	0

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 : -0.031 / q_NPA : -0.027

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].
3	B	81	GLU	-1	-0.870	-0.933	3.847	1.752	3.091	-0.012	-0.613	-0.715
4	B	82	ALA	0	-0.004	0.004	6.048	0.439	0.439	0.000	0.000	0.000
5	B	83	PHE	0	0.021	0.009	7.207	-0.221	-0.221	0.000	0.000	0.000
6	B	84	ASP	-1	-0.686	-0.793	8.191	-0.334	-0.334	0.000	0.000	0.000
7	B	85	LEU	0	-0.054	-0.018	6.294	-0.018	-0.018	0.000	0.000	0.000
8	B	86	ILE	0	-0.099	-0.062	9.967	-0.110	-0.110	0.000	0.000	0.000
9	B	87	SER	0	-0.031	-0.004	13.107	-0.064	-0.064	0.000	0.000	0.000
10	B	88	LYS	1	0.881	0.943	15.157	-0.202	-0.202	0.000	0.000	0.000
11	B	89	GLU	-1	-0.839	-0.915	17.453	-0.041	-0.041	0.000	0.000	0.000
12	B	90	ASN	0	-0.071	-0.052	16.748	-0.012	-0.012	0.000	0.000	0.000
13	B	91	PRO	0	-0.001	0.014	12.069	-0.006	-0.006	0.000	0.000	0.000
14	B	92	SER	0	-0.007	-0.052	10.109	-0.163	-0.163	0.000	0.000	0.000
15	B	93	SER	0	-0.043	-0.034	12.338	-0.099	-0.099	0.000	0.000	0.000
16	B	94	GLN	0	-0.018	-0.023	6.835	-0.621	-0.621	0.000	0.000	0.000
17	B	95	TYR	0	0.044	0.028	8.301	-0.247	-0.247	0.000	0.000	0.000
18	B	96	TRP	0	0.010	0.003	9.568	-0.067	-0.067	0.000	0.000	0.000
19	B	97	LYS	1	0.951	0.979	9.872	1.126	1.126	0.000	0.000	0.000
20	B	98	GLU	-1	-0.855	-0.921	6.028	-2.124	-2.124	0.000	0.000	0.000
21	B	99	VAL	0	0.008	0.011	9.493	0.148	0.148	0.000	0.000	0.000
22	B	100	ALA	0	-0.036	-0.027	12.046	0.080	0.080	0.000	0.000	0.000
23	B	101	GLU	-1	-0.772	-0.854	11.116	-0.546	-0.546	0.000	0.000	0.000
24	B	102	GLN	0	-0.059	-0.041	9.283	0.271	0.271	0.000	0.000	0.000
25	B	103	ARG	1	0.929	0.950	13.404	0.352	0.352	0.000	0.000	0.000
26	B	104	ARG	1	0.846	0.908	15.406	0.517	0.517	0.000	0.000	0.000
27	B	105	LYS	1	0.918	0.966	12.186	0.644	0.644	0.000	0.000	0.000
28	B	106	ALA	0	0.026	0.027	17.366	0.043	0.043	0.000	0.000	0.000
29	B	107	LEU	0	-0.026	-0.021	19.184	0.028	0.028	0.000	0.000	0.000
30	B	108	TYR	0	-0.022	-0.005	20.955	0.025	0.025	0.000	0.000	0.000
31	B	109	GLU	-1	-0.923	-0.985	20.122	-0.195	-0.195	0.000	0.000	0.000
32	B	110	ALA	0	-0.003	0.004	22.736	0.020	0.020	0.000	0.000	0.000
33	B	111	LEU	0	-0.023	-0.013	24.779	0.017	0.017	0.000	0.000	0.000
34	B	112	LYS	1	0.966	0.988	25.091	0.190	0.190	0.000	0.000	0.000
35	B	113	GLU	-1	-0.935	-0.962	27.099	-0.108	-0.108	0.000	0.000	0.000
36	B	114	ASN	0	0.022	-0.008	28.738	0.011	0.011	0.000	0.000	0.000
37	B	115	GLU	-1	-0.963	-0.964	30.834	-0.116	-0.116	0.000	0.000	0.000
38	B	116	LYS	1	0.951	0.967	30.708	0.105	0.105	0.000	0.000	0.000
39	B	117	LEU	0	-0.042	-0.029	31.775	0.008	0.008	0.000	0.000	0.000
40	B	118	HIS	0	-0.002	0.001	34.545	0.011	0.011	0.000	0.000	0.000
41	B	119	LYS	1	0.964	0.994	36.637	0.084	0.084	0.000	0.000	0.000
42	B	120	GLU	-1	-0.952	-0.974	36.407	-0.066	-0.066	0.000	0.000	0.000
43	B	121	ILE	0	-0.023	-0.016	38.024	0.005	0.005	0.000	0.000	0.000
44	B	122	GLU	-1	-0.924	-0.939	40.856	-0.063	-0.063	0.000	0.000	0.000
45	B	123	GLN	0	-0.017	-0.029	39.699	0.000	0.000	0.000	0.000	0.000
46	B	124	LYS	1	0.927	0.948	39.609	0.058	0.058	0.000	0.000	0.000
47	B	125	ASP	-1	-0.850	-0.917	44.490	-0.048	-0.048	0.000	0.000	0.000
48	B	126	SER	0	-0.056	-0.022	46.600	0.003	0.003	0.000	0.000	0.000
49	B	127	GLU	-1	-0.981	-1.002	47.530	-0.037	-0.037	0.000	0.000	0.000
50	B	128	ILE	0	0.042	0.023	46.623	0.003	0.003	0.000	0.000	0.000
51	B	129	ALA	0	-0.024	-0.004	50.195	0.002	0.002	0.000	0.000	0.000
52	B	130	ARG	1	0.868	0.929	50.475	0.037	0.037	0.000	0.000	0.000
53	B	131	LEU	0	0.034	0.023	51.835	0.002	0.002	0.000	0.000	0.000
54	B	132	ARG	1	0.921	0.961	53.515	0.034	0.034	0.000	0.000	0.000
55	B	133	LYS	1	0.908	0.959	56.219	0.032	0.032	0.000	0.000	0.000
56	B	134	GLU	-1	-0.887	-0.937	57.349	-0.028	-0.028	0.000	0.000	0.000
57	B	135	ASN	0	0.026	-0.011	56.717	0.001	0.001	0.000	0.000	0.000
58	B	136	LYS	1	0.896	0.969	59.996	0.026	0.026	0.000	0.000	0.000
59	B	137	ASP	-1	-0.845	-0.939	62.205	-0.025	-0.025	0.000	0.000	0.000
60	B	138	LEU	0	-0.020	-0.006	61.694	0.001	0.001	0.000	0.000	0.000
61	B	139	ALA	0	-0.027	0.003	64.087	0.001	0.001	0.000	0.000	0.000
62	B	140	GLU	-1	-0.889	-0.945	65.836	-0.020	-0.020	0.000	0.000	0.000
63	B	141	VAL	0	-0.032	-0.018	67.642	0.001	0.001	0.000	0.000	0.000
64	B	142	ALA	0	-0.054	-0.041	68.248	0.001	0.001	0.000	0.000	0.000
65	B	143	GLU	-1	-0.936	-0.962	69.908	-0.017	-0.017	0.000	0.000	0.000
66	B	144	HIS	0	-0.017	-0.015	72.085	0.001	0.001	0.000	0.000	0.000
67	B	145	VAL	0	-0.013	-0.008	72.557	0.001	0.001	0.000	0.000	0.000
68	B	146	GLN	0	-0.017	-0.014	71.548	0.001	0.001	0.000	0.000	0.000
69	B	147	TYR	0	0.046	0.019	75.995	0.001	0.001	0.000	0.000	0.000
70	B	148	MET	0	-0.040	-0.008	77.860	0.001	0.001	0.000	0.000	0.000
71	B	149	ALA	0	-0.027	-0.015	78.773	0.000	0.000	0.000	0.000	0.000
72	B	150	GLU	-1	-0.866	-0.929	79.933	-0.012	-0.012	0.000	0.000	0.000
73	B	151	VAL	0	-0.102	-0.047	82.401	0.000	0.000	0.000	0.000	0.000
74	B	152	ILE	0	-0.067	-0.048	82.356	0.000	0.000	0.000	0.000	0.000
75	B	153	GLU	-1	-0.951	-0.964	84.554	-0.010	-0.010	0.000	0.000	0.000
76	B	154	ARG	1	0.931	0.966	85.747	0.012	0.012	0.000	0.000	0.000
77	B	155	LEU	0	-0.093	-0.019	87.581	0.000	0.000	0.000	0.000	0.000
78	B	156	SER	0	-0.020	-0.037	90.476	0.000	0.000	0.000	0.000	0.000
79	B	1	NME	0	-0.022	0.011	90.255	0.000	0.000	0.000	0.000	0.000

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