FMO DATABASE

FMODB ID: 6NJZZ

Calculation Name: 4QAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QAZ

Chain ID: A

ChEMBL ID:

UniProt ID: P18272

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735091.4599
FMO2-HF: Nuclear repulsion	694126.487765
FMO2-HF: Total energy	-40964.972135
FMO2-MP2: Total energy	-41081.867348

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:645:GLU)

Summations of interaction energy for fragment #1(A:645:GLU)

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.
0.37300000000003	-19.571	49.078	-16.741	-12.393	0.115

Interaction energy analysis for fragmet #1(A:645:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.826 / q_NPA : -0.905

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	647	SER	0	-0.080	-0.080	1.555	-48.117	-64.805	40.360	-15.309	-8.363	0.110
4	A	648	PHE	0	0.011	0.020	1.678	-12.509	-15.250	8.674	-2.298	-3.635	0.005
5	A	649	GLU	-1	-0.858	-0.945	3.137	28.170	27.655	0.044	0.866	-0.395	0.000
6	A	650	GLU	-1	-0.960	-0.980	5.542	23.619	23.619	0.000	0.000	0.000	0.000
7	A	651	MET	0	0.018	0.014	6.104	-5.477	-5.477	0.000	0.000	0.000	0.000
8	A	652	TYR	0	0.038	0.022	7.293	-3.876	-3.876	0.000	0.000	0.000	0.000
9	A	653	ARG	1	0.927	0.955	8.628	-31.908	-31.908	0.000	0.000	0.000	0.000
10	A	654	HIS	0	-0.012	-0.009	10.634	-1.875	-1.875	0.000	0.000	0.000	0.000
11	A	655	ILE	0	0.009	0.008	10.642	-1.862	-1.862	0.000	0.000	0.000	0.000
12	A	656	LEU	0	-0.019	-0.007	13.145	-1.455	-1.455	0.000	0.000	0.000	0.000
13	A	657	ARG	1	0.810	0.920	12.541	-22.756	-22.756	0.000	0.000	0.000	0.000
14	A	658	SER	0	-0.089	-0.049	15.640	-0.931	-0.931	0.000	0.000	0.000	0.000
15	A	659	GLN	0	-0.022	0.005	16.618	-1.224	-1.224	0.000	0.000	0.000	0.000
16	A	660	GLY	0	0.007	0.014	18.831	-0.246	-0.246	0.000	0.000	0.000	0.000
17	A	661	PRO	0	0.045	0.002	18.813	0.593	0.593	0.000	0.000	0.000	0.000
18	A	662	PHE	0	0.009	-0.005	18.231	0.430	0.430	0.000	0.000	0.000	0.000
19	A	663	ASP	-1	-0.879	-0.934	16.358	15.561	15.561	0.000	0.000	0.000	0.000
20	A	664	ALA	0	0.011	-0.008	13.381	1.024	1.024	0.000	0.000	0.000	0.000
21	A	665	VAL	0	0.004	0.009	13.103	1.053	1.053	0.000	0.000	0.000	0.000
22	A	666	LEU	0	0.000	0.007	14.453	0.383	0.383	0.000	0.000	0.000	0.000
23	A	667	TYR	0	0.001	-0.006	6.735	1.582	1.582	0.000	0.000	0.000	0.000
24	A	668	TYR	0	-0.012	-0.019	8.994	2.157	2.157	0.000	0.000	0.000	0.000
25	A	669	HIS	0	-0.029	-0.026	10.145	0.334	0.334	0.000	0.000	0.000	0.000
26	A	670	MET	0	-0.018	-0.009	12.338	-0.191	-0.191	0.000	0.000	0.000	0.000
27	A	671	MET	0	-0.093	-0.043	6.557	0.008	0.008	0.000	0.000	0.000	0.000
28	A	672	LYS	1	0.874	0.938	4.807	-28.231	-28.231	0.000	0.000	0.000	0.000
29	A	673	ASP	-1	-0.942	-0.948	8.683	16.753	16.753	0.000	0.000	0.000	0.000
30	A	674	GLU	-1	-0.927	-0.968	10.339	20.839	20.839	0.000	0.000	0.000	0.000
31	A	675	PRO	0	-0.002	-0.003	13.672	0.359	0.359	0.000	0.000	0.000	0.000
32	A	676	VAL	0	-0.026	-0.006	13.393	0.794	0.794	0.000	0.000	0.000	0.000
33	A	677	VAL	0	-0.004	0.012	15.331	-0.725	-0.725	0.000	0.000	0.000	0.000
34	A	678	PHE	0	-0.032	-0.026	16.940	0.620	0.620	0.000	0.000	0.000	0.000
35	A	679	SER	0	0.061	0.017	19.437	-0.556	-0.556	0.000	0.000	0.000	0.000
36	A	680	THR	0	-0.030	-0.007	22.282	0.195	0.195	0.000	0.000	0.000	0.000
37	A	681	SER	0	-0.017	-0.014	25.509	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	682	ASP	-1	-0.840	-0.914	27.571	9.780	9.780	0.000	0.000	0.000	0.000
39	A	683	GLY	0	-0.042	-0.030	25.648	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	684	LYS	1	0.877	0.955	25.838	-9.361	-9.361	0.000	0.000	0.000	0.000
41	A	685	GLU	-1	-0.915	-0.959	21.133	13.179	13.179	0.000	0.000	0.000	0.000
42	A	686	TYR	0	-0.049	-0.067	22.519	-0.562	-0.562	0.000	0.000	0.000	0.000
43	A	687	THR	0	0.020	0.009	18.781	0.704	0.704	0.000	0.000	0.000	0.000
44	A	688	TYR	0	-0.065	0.015	17.124	-0.503	-0.503	0.000	0.000	0.000	0.000
45	A	689	PRO	0	0.059	0.004	17.652	0.813	0.813	0.000	0.000	0.000	0.000
46	A	690	ASP	-1	-0.783	-0.905	20.651	12.412	12.412	0.000	0.000	0.000	0.000
47	A	691	SER	0	-0.047	-0.033	22.971	-0.380	-0.380	0.000	0.000	0.000	0.000
48	A	692	LEU	0	-0.082	-0.059	22.901	-0.422	-0.422	0.000	0.000	0.000	0.000
49	A	693	GLU	-1	-0.947	-0.980	22.992	11.720	11.720	0.000	0.000	0.000	0.000
50	A	694	GLU	-1	-0.873	-0.904	27.101	9.218	9.218	0.000	0.000	0.000	0.000
51	A	695	GLU	-1	-0.918	-0.983	30.441	8.273	8.273	0.000	0.000	0.000	0.000
52	A	696	TYR	0	-0.037	-0.030	33.117	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	697	PRO	0	0.009	0.001	31.316	0.247	0.247	0.000	0.000	0.000	0.000
54	A	698	PRO	0	0.015	0.015	27.570	-0.202	-0.202	0.000	0.000	0.000	0.000
55	A	699	TRP	0	-0.020	-0.015	30.444	0.051	0.051	0.000	0.000	0.000	0.000
56	A	700	LEU	0	-0.052	-0.010	32.375	-0.244	-0.244	0.000	0.000	0.000	0.000
57	A	701	THR	0	-0.034	-0.030	34.766	0.034	0.034	0.000	0.000	0.000	0.000
58	A	702	GLU	-1	-0.831	-0.929	36.561	7.880	7.880	0.000	0.000	0.000	0.000
59	A	703	LYS	1	0.914	0.948	38.230	-6.678	-6.678	0.000	0.000	0.000	0.000
60	A	704	GLU	-1	-0.948	-0.969	38.424	7.555	7.555	0.000	0.000	0.000	0.000
61	A	705	ALA	0	0.067	0.041	36.873	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	706	MET	0	-0.023	0.009	38.823	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	707	ASN	0	-0.074	-0.035	41.977	-0.222	-0.222	0.000	0.000	0.000	0.000
64	A	708	GLU	-1	-0.802	-0.920	40.663	7.488	7.488	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.936	-0.966	41.214	6.881	6.881	0.000	0.000	0.000	0.000
66	A	710	ASN	0	-0.088	-0.054	38.939	0.050	0.050	0.000	0.000	0.000	0.000
67	A	711	ARG	1	0.845	0.931	36.836	-7.472	-7.472	0.000	0.000	0.000	0.000
68	A	712	PHE	0	-0.034	-0.003	36.906	0.202	0.202	0.000	0.000	0.000	0.000
69	A	713	VAL	0	-0.003	0.003	33.512	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	714	THR	0	-0.009	-0.012	36.848	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	715	LEU	0	-0.019	-0.007	30.211	0.094	0.094	0.000	0.000	0.000	0.000
72	A	716	ASP	-1	-0.885	-0.940	31.622	9.383	9.383	0.000	0.000	0.000	0.000
73	A	717	GLY	0	-0.050	-0.024	35.172	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	718	GLN	0	-0.011	-0.005	35.939	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	719	GLN	0	-0.013	0.006	37.473	0.112	0.112	0.000	0.000	0.000	0.000
76	A	720	PHE	0	-0.017	-0.022	33.502	0.046	0.046	0.000	0.000	0.000	0.000
77	A	721	TYR	0	0.045	0.023	36.266	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	722	TRP	0	0.035	0.003	28.544	0.198	0.198	0.000	0.000	0.000	0.000
79	A	723	PRO	0	0.006	0.006	32.203	0.285	0.285	0.000	0.000	0.000	0.000
80	A	724	VAL	0	-0.065	-0.026	32.665	0.105	0.105	0.000	0.000	0.000	0.000
81	A	725	MET	0	-0.092	-0.009	30.474	0.064	0.064	0.000	0.000	0.000	0.000
82	A	726	ASN	0	0.011	-0.002	26.810	0.338	0.338	0.000	0.000	0.000	0.000
83	A	727	HIS	0	0.097	0.028	22.510	0.262	0.262	0.000	0.000	0.000	0.000
84	A	728	LYS	1	0.969	1.002	23.037	-12.321	-12.321	0.000	0.000	0.000	0.000
85	A	729	ASN	0	0.030	-0.001	24.522	0.107	0.107	0.000	0.000	0.000	0.000
86	A	730	LYS	1	0.902	0.972	26.470	-10.232	-10.232	0.000	0.000	0.000	0.000
87	A	731	PHE	0	0.025	0.012	20.470	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	732	MET	0	-0.024	-0.026	25.014	0.064	0.064	0.000	0.000	0.000	0.000
89	A	733	ALA	0	0.030	0.025	26.955	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	734	ILE	0	-0.012	-0.009	25.644	-0.293	-0.293	0.000	0.000	0.000	0.000
91	A	735	LEU	0	-0.054	-0.031	23.487	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	736	GLN	0	-0.061	-0.036	27.653	-0.236	-0.236	0.000	0.000	0.000	0.000
93	A	737	HIS	1	0.867	0.957	31.173	-9.025	-9.025	0.000	0.000	0.000	0.000
94	A	738	HIS	0	-0.045	0.007	29.309	-0.149	-0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:645:GLU)