FMO DATABASE

FMODB ID: KGR73

Calculation Name: 2ZXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RDT5

Base Structure: X-ray

Registration Date: 2023-09-20

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846368.524713
FMO2-HF: Nuclear repulsion	804565.854116
FMO2-HF: Total energy	-41802.670598
FMO2-MP2: Total energy	-41926.564598

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:133:ASN)

Summations of interaction energy for fragment #1(A:133:ASN)

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.
-0.691	2.598	0.248	-1.527	-2.01	0.003

Interaction energy analysis for fragmet #1(A:133:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : -0.005

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	135	ILE	0	-0.014	0.008	3.836	-3.077	-1.281	-0.013	-1.026	-0.757	0.001
4	A	136	THR	0	-0.004	0.000	6.860	0.594	0.594	0.000	0.000	0.000	0.000
5	A	137	ILE	0	-0.031	0.002	10.140	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	138	LYS	1	0.826	0.906	13.486	0.253	0.253	0.000	0.000	0.000	0.000
7	A	139	ASP	-1	-0.813	-0.896	15.629	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	140	ILE	0	-0.053	-0.033	12.405	0.078	0.078	0.000	0.000	0.000	0.000
9	A	141	VAL	0	0.013	0.016	8.045	-0.181	-0.181	0.000	0.000	0.000	0.000
10	A	142	ILE	0	-0.029	-0.025	6.761	0.186	0.186	0.000	0.000	0.000	0.000
11	A	143	TYR	0	0.046	0.007	5.094	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	144	PRO	0	-0.040	-0.042	2.507	-0.883	0.158	0.263	-0.431	-0.874	0.002
13	A	145	ASP	-1	-0.913	-0.942	4.120	3.524	3.919	-0.001	-0.069	-0.325	0.000
14	A	146	ALA	0	-0.051	-0.029	6.109	-0.369	-0.369	0.000	0.000	0.000	0.000
15	A	147	TYR	0	-0.074	-0.026	8.529	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	148	SER	0	0.003	0.005	9.381	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	149	ILE	0	0.004	-0.015	9.507	0.108	0.108	0.000	0.000	0.000	0.000
18	A	150	LYS	1	0.945	0.991	11.350	-1.009	-1.009	0.000	0.000	0.000	0.000
19	A	151	LYS	1	0.856	0.906	13.696	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	152	ARG	1	0.813	0.899	16.438	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	153	GLY	0	-0.014	0.001	14.957	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	154	GLU	-1	-0.944	-0.976	15.994	0.288	0.288	0.000	0.000	0.000	0.000
23	A	155	ASP	-1	-0.908	-0.949	14.802	0.748	0.748	0.000	0.000	0.000	0.000
24	A	156	ILE	0	-0.029	-0.016	15.691	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	157	GLU	-1	-0.938	-0.963	16.266	0.380	0.380	0.000	0.000	0.000	0.000
26	A	158	LEU	0	-0.029	-0.012	13.739	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	159	THR	0	-0.006	-0.012	16.865	0.040	0.040	0.000	0.000	0.000	0.000
28	A	160	HIS	0	0.077	0.041	13.417	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	161	ARG	1	0.957	0.987	14.642	-0.202	-0.202	0.000	0.000	0.000	0.000
30	A	162	GLU	-1	-0.775	-0.893	16.194	0.180	0.180	0.000	0.000	0.000	0.000
31	A	163	PHE	0	0.028	0.037	7.410	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	164	GLU	-1	-0.891	-0.964	10.530	0.172	0.172	0.000	0.000	0.000	0.000
33	A	165	LEU	0	-0.034	-0.015	12.399	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	166	PHE	0	0.021	0.000	11.974	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	167	HIS	0	0.054	0.023	4.694	-0.024	0.033	-0.001	-0.001	-0.054	0.000
36	A	168	TYR	0	-0.017	-0.041	9.566	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	169	LEU	0	-0.013	-0.025	11.602	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	170	SER	0	-0.029	-0.015	8.913	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	171	LYS	1	0.927	0.971	6.653	0.057	0.057	0.000	0.000	0.000	0.000
40	A	172	HIS	1	0.799	0.911	9.761	0.200	0.200	0.000	0.000	0.000	0.000
41	A	173	MET	0	0.038	0.024	10.442	0.086	0.086	0.000	0.000	0.000	0.000
42	A	174	GLY	0	-0.024	-0.008	14.698	0.003	0.003	0.000	0.000	0.000	0.000
43	A	175	GLN	0	-0.023	-0.005	16.250	0.040	0.040	0.000	0.000	0.000	0.000
44	A	176	VAL	0	-0.077	-0.044	18.800	0.010	0.010	0.000	0.000	0.000	0.000
45	A	177	MET	0	0.008	0.022	15.841	0.010	0.010	0.000	0.000	0.000	0.000
46	A	178	THR	0	0.043	0.016	20.946	0.008	0.008	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.951	0.963	22.492	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	180	GLU	-1	-0.834	-0.923	23.572	0.014	0.014	0.000	0.000	0.000	0.000
49	A	181	HIS	0	-0.002	0.028	18.550	0.001	0.001	0.000	0.000	0.000	0.000
50	A	182	LEU	0	0.025	0.007	17.486	0.007	0.007	0.000	0.000	0.000	0.000
51	A	183	LEU	0	-0.008	-0.001	19.409	0.015	0.015	0.000	0.000	0.000	0.000
52	A	184	GLN	0	-0.019	-0.004	21.186	0.014	0.014	0.000	0.000	0.000	0.000
53	A	185	THR	0	-0.046	-0.027	15.325	0.012	0.012	0.000	0.000	0.000	0.000
54	A	186	VAL	0	-0.040	-0.013	14.737	0.014	0.014	0.000	0.000	0.000	0.000
55	A	187	TRP	0	-0.049	-0.032	17.031	0.029	0.029	0.000	0.000	0.000	0.000
56	A	188	GLY	0	0.017	0.022	19.823	0.015	0.015	0.000	0.000	0.000	0.000
57	A	189	TYR	0	-0.011	-0.026	19.063	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.906	-0.942	23.252	0.097	0.097	0.000	0.000	0.000	0.000
59	A	191	TYR	0	-0.089	-0.034	23.904	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	192	PHE	0	0.003	-0.003	25.718	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	193	GLY	0	-0.020	-0.003	27.703	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	194	ASP	-1	-0.844	-0.937	28.778	0.044	0.044	0.000	0.000	0.000	0.000
63	A	195	VAL	0	0.079	0.026	26.427	0.006	0.006	0.000	0.000	0.000	0.000
64	A	196	ARG	1	0.819	0.901	26.592	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	197	THR	0	0.012	0.009	24.256	0.004	0.004	0.000	0.000	0.000	0.000
66	A	198	VAL	0	0.019	0.017	21.629	0.007	0.007	0.000	0.000	0.000	0.000
67	A	199	ASP	-1	-0.775	-0.858	23.055	0.022	0.022	0.000	0.000	0.000	0.000
68	A	200	VAL	0	-0.028	-0.005	25.467	0.000	0.000	0.000	0.000	0.000	0.000
69	A	201	THR	0	0.011	0.006	19.482	0.013	0.013	0.000	0.000	0.000	0.000
70	A	202	ILE	0	0.021	0.016	19.686	0.007	0.007	0.000	0.000	0.000	0.000
71	A	203	ARG	1	0.894	0.961	21.844	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	204	ARG	1	0.912	0.937	22.517	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	205	LEU	0	0.000	0.003	16.257	0.010	0.010	0.000	0.000	0.000	0.000
74	A	206	ARG	1	0.833	0.875	20.126	0.003	0.003	0.000	0.000	0.000	0.000
75	A	207	GLU	-1	-0.902	-0.946	22.446	0.093	0.093	0.000	0.000	0.000	0.000
76	A	208	LYS	1	0.792	0.903	20.095	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	209	ILE	0	0.035	0.018	16.814	0.014	0.014	0.000	0.000	0.000	0.000
78	A	210	GLU	-1	-0.809	-0.866	19.956	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	211	ASP	-1	-0.813	-0.901	22.601	0.050	0.050	0.000	0.000	0.000	0.000
80	A	212	ASP	-1	-0.787	-0.890	25.191	0.017	0.017	0.000	0.000	0.000	0.000
81	A	213	PRO	0	-0.040	-0.018	25.662	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	214	SER	0	-0.143	-0.081	26.685	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	215	HIS	0	-0.058	-0.040	28.218	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	216	PRO	0	-0.060	-0.006	23.140	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	217	GLU	-1	-0.912	-0.975	20.889	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	218	TYR	0	0.004	-0.003	16.270	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	219	ILE	0	0.028	0.020	17.209	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	220	VAL	0	0.036	0.028	19.938	0.020	0.020	0.000	0.000	0.000	0.000
89	A	221	THR	0	-0.009	0.005	22.958	0.001	0.001	0.000	0.000	0.000	0.000
90	A	222	ARG	1	0.975	1.002	25.614	0.089	0.089	0.000	0.000	0.000	0.000
91	A	223	ARG	1	0.975	0.954	27.100	0.032	0.032	0.000	0.000	0.000	0.000
92	A	224	GLY	0	0.001	0.002	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	225	VAL	0	-0.022	-0.001	26.198	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	226	GLY	0	0.027	0.001	24.394	0.006	0.006	0.000	0.000	0.000	0.000
95	A	227	TYR	0	-0.071	-0.056	20.866	0.001	0.001	0.000	0.000	0.000	0.000
96	A	228	PHE	0	0.006	0.003	18.826	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	229	LEU	0	0.038	0.038	13.128	0.018	0.018	0.000	0.000	0.000	0.000
98	A	230	GLN	0	-0.021	-0.011	17.168	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	231	GLN	0	0.026	-0.006	13.787	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	232	HIS	0	0.044	0.027	15.638	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:ASN)