FMO DATABASE

FMODB ID: 7G7RK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-380571.493004
FMO2-HF: Nuclear repulsion	348277.835819
FMO2-HF: Total energy	-32293.657185
FMO2-MP2: Total energy	-32389.087927

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.
0.395	1.779	-0.017	-0.629	-0.738	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 : -0.028

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].
3	B	81	GLU	-1	-0.871	-0.933	3.847	1.611	2.995	-0.017	-0.629	-0.738
4	B	82	ALA	0	-0.007	0.002	6.051	0.429	0.429	0.000	0.000	0.000
5	B	83	PHE	0	0.015	0.009	7.207	-0.183	-0.183	0.000	0.000	0.000
6	B	84	ASP	-1	-0.690	-0.799	8.191	-0.360	-0.360	0.000	0.000	0.000
7	B	85	LEU	0	-0.056	-0.018	6.294	-0.020	-0.020	0.000	0.000	0.000
8	B	86	ILE	0	-0.098	-0.061	9.967	-0.098	-0.098	0.000	0.000	0.000
9	B	87	SER	0	-0.016	-0.002	13.108	-0.036	-0.036	0.000	0.000	0.000
10	B	88	LYS	1	0.882	0.945	15.157	-0.191	-0.191	0.000	0.000	0.000
11	B	89	GLU	-1	-0.836	-0.913	17.452	-0.046	-0.046	0.000	0.000	0.000
12	B	90	ASN	0	-0.068	-0.051	16.749	-0.013	-0.013	0.000	0.000	0.000
13	B	91	PRO	0	-0.017	0.005	12.071	-0.004	-0.004	0.000	0.000	0.000
14	B	92	SER	0	0.000	-0.047	10.106	-0.153	-0.153	0.000	0.000	0.000
15	B	93	SER	0	-0.042	-0.033	12.338	-0.094	-0.094	0.000	0.000	0.000
16	B	94	GLN	0	-0.019	-0.024	6.830	-0.628	-0.628	0.000	0.000	0.000
17	B	95	TYR	0	0.045	0.029	8.302	-0.240	-0.240	0.000	0.000	0.000
18	B	96	TRP	0	0.010	0.003	9.569	-0.063	-0.063	0.000	0.000	0.000
19	B	97	LYS	1	0.949	0.979	9.872	1.122	1.122	0.000	0.000	0.000
20	B	98	GLU	-1	-0.856	-0.921	6.028	-2.081	-2.081	0.000	0.000	0.000
21	B	99	VAL	0	0.010	0.012	9.492	0.142	0.142	0.000	0.000	0.000
22	B	100	ALA	0	-0.037	-0.028	12.047	0.079	0.079	0.000	0.000	0.000
23	B	101	GLU	-1	-0.772	-0.854	11.116	-0.533	-0.533	0.000	0.000	0.000
24	B	102	GLN	0	-0.060	-0.041	9.283	0.265	0.265	0.000	0.000	0.000
25	B	103	ARG	1	0.929	0.951	13.404	0.346	0.346	0.000	0.000	0.000
26	B	104	ARG	1	0.845	0.908	15.406	0.507	0.507	0.000	0.000	0.000
27	B	105	LYS	1	0.919	0.967	12.185	0.627	0.627	0.000	0.000	0.000
28	B	106	ALA	0	0.027	0.027	17.366	0.040	0.040	0.000	0.000	0.000
29	B	107	LEU	0	-0.027	-0.022	19.183	0.026	0.026	0.000	0.000	0.000
30	B	108	TYR	0	-0.020	-0.004	20.955	0.025	0.025	0.000	0.000	0.000
31	B	109	GLU	-1	-0.924	-0.985	20.121	-0.189	-0.189	0.000	0.000	0.000
32	B	110	ALA	0	-0.002	0.004	22.735	0.019	0.019	0.000	0.000	0.000
33	B	111	LEU	0	-0.023	-0.014	24.778	0.016	0.016	0.000	0.000	0.000
34	B	112	LYS	1	0.968	0.989	25.090	0.184	0.184	0.000	0.000	0.000
35	B	113	GLU	-1	-0.939	-0.962	27.098	-0.105	-0.105	0.000	0.000	0.000
36	B	114	ASN	0	0.021	-0.009	28.738	0.010	0.010	0.000	0.000	0.000
37	B	115	GLU	-1	-0.961	-0.964	30.834	-0.114	-0.114	0.000	0.000	0.000
38	B	116	LYS	1	0.949	0.966	30.708	0.102	0.102	0.000	0.000	0.000
39	B	117	LEU	0	-0.041	-0.029	31.773	0.007	0.007	0.000	0.000	0.000
40	B	118	HIS	0	-0.002	0.002	34.545	0.010	0.010	0.000	0.000	0.000
41	B	119	LYS	1	0.964	0.994	36.636	0.081	0.081	0.000	0.000	0.000
42	B	120	GLU	-1	-0.952	-0.974	36.406	-0.064	-0.064	0.000	0.000	0.000
43	B	121	ILE	0	-0.023	-0.017	38.023	0.004	0.004	0.000	0.000	0.000
44	B	122	GLU	-1	-0.924	-0.940	40.855	-0.061	-0.061	0.000	0.000	0.000
45	B	123	GLN	0	-0.018	-0.030	39.698	0.000	0.000	0.000	0.000	0.000
46	B	124	LYS	1	0.928	0.949	39.608	0.056	0.056	0.000	0.000	0.000
47	B	125	ASP	-1	-0.852	-0.917	44.490	-0.046	-0.046	0.000	0.000	0.000
48	B	126	SER	0	-0.054	-0.021	46.599	0.003	0.003	0.000	0.000	0.000
49	B	127	GLU	-1	-0.983	-1.002	47.529	-0.036	-0.036	0.000	0.000	0.000
50	B	128	ILE	0	0.043	0.023	46.622	0.003	0.003	0.000	0.000	0.000
51	B	129	ALA	0	-0.025	-0.004	50.195	0.002	0.002	0.000	0.000	0.000
52	B	130	ARG	1	0.869	0.929	50.474	0.036	0.036	0.000	0.000	0.000
53	B	131	LEU	0	0.033	0.023	51.834	0.001	0.001	0.000	0.000	0.000
54	B	132	ARG	1	0.921	0.961	53.514	0.033	0.033	0.000	0.000	0.000
55	B	133	LYS	1	0.910	0.959	56.219	0.031	0.031	0.000	0.000	0.000
56	B	134	GLU	-1	-0.889	-0.937	57.348	-0.027	-0.027	0.000	0.000	0.000
57	B	135	ASN	0	0.026	-0.011	56.716	0.001	0.001	0.000	0.000	0.000
58	B	136	LYS	1	0.897	0.970	59.995	0.026	0.026	0.000	0.000	0.000
59	B	137	ASP	-1	-0.844	-0.939	62.205	-0.024	-0.024	0.000	0.000	0.000
60	B	138	LEU	0	-0.022	-0.006	61.693	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	65.835	-0.020	-0.020	0.000	0.000	0.000
63	B	141	VAL	0	-0.033	-0.018	67.641	0.001	0.001	0.000	0.000	0.000
64	B	142	ALA	0	-0.053	-0.041	68.248	0.001	0.001	0.000	0.000	0.000
65	B	143	GLU	-1	-0.937	-0.962	69.908	-0.017	-0.017	0.000	0.000	0.000
66	B	144	HIS	0	-0.014	-0.014	72.085	0.001	0.001	0.000	0.000	0.000
67	B	145	VAL	0	-0.016	-0.008	72.556	0.001	0.001	0.000	0.000	0.000
68	B	146	GLN	0	-0.015	-0.013	71.547	0.001	0.001	0.000	0.000	0.000
69	B	147	TYR	0	0.046	0.019	75.994	0.000	0.000	0.000	0.000	0.000
70	B	148	MET	0	-0.042	-0.008	77.862	0.000	0.000	0.000	0.000	0.000
71	B	149	ALA	0	-0.028	-0.015	78.772	0.000	0.000	0.000	0.000	0.000
72	B	150	GLU	-1	-0.865	-0.928	79.932	-0.012	-0.012	0.000	0.000	0.000
73	B	151	VAL	0	-0.090	-0.043	82.400	0.000	0.000	0.000	0.000	0.000
74	B	152	ILE	0	-0.080	-0.053	82.356	0.000	0.000	0.000	0.000	0.000
75	B	153	GLU	-1	-0.950	-0.965	84.554	-0.010	-0.010	0.000	0.000	0.000
76	B	154	ARG	1	0.932	0.967	85.747	0.012	0.012	0.000	0.000	0.000
77	B	155	LEU	0	-0.102	-0.015	87.580	0.000	0.000	0.000	0.000	0.000
78	B	156	SER	0	-0.029	-0.028	90.254	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)