FMO DATABASE

FMODB ID: Z6M7N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-736132.80912
FMO2-HF: Nuclear repulsion	695167.307962
FMO2-HF: Total energy	-40965.501159
FMO2-MP2: Total energy	-41082.496066

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.
-10.878	-27.558	44.361	-15.704	-11.978	0.121

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 : -0.822 / q_NPA : -0.904

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	-0.081	-0.076	1.577	-49.972	-65.812	38.948	-14.731	-8.377	0.114
4	A	648	PHE	0	0.009	0.014	1.791	-14.515	-15.329	5.376	-1.348	-3.214	0.007
5	A	649	GLU	-1	-0.784	-0.908	3.295	26.840	26.814	0.037	0.375	-0.387	0.000
6	A	650	GLU	-1	-0.801	-0.881	5.724	23.142	23.142	0.000	0.000	0.000	0.000
7	A	651	MET	0	-0.033	-0.002	6.253	-5.578	-5.578	0.000	0.000	0.000	0.000
8	A	652	TYR	0	0.052	0.027	7.462	-3.772	-3.772	0.000	0.000	0.000	0.000
9	A	653	ARG	1	0.875	0.922	8.451	-32.924	-32.924	0.000	0.000	0.000	0.000
10	A	654	HIS	0	0.002	-0.013	10.797	-1.891	-1.891	0.000	0.000	0.000	0.000
11	A	655	ILE	0	0.001	0.006	10.800	-1.933	-1.933	0.000	0.000	0.000	0.000
12	A	656	LEU	0	-0.003	-0.001	13.481	-1.454	-1.454	0.000	0.000	0.000	0.000
13	A	657	ARG	1	0.745	0.884	12.501	-23.525	-23.525	0.000	0.000	0.000	0.000
14	A	658	SER	0	-0.085	-0.050	15.757	-0.873	-0.873	0.000	0.000	0.000	0.000
15	A	659	GLN	0	-0.040	-0.008	16.569	-1.197	-1.197	0.000	0.000	0.000	0.000
16	A	660	GLY	0	0.027	0.022	18.964	-0.207	-0.207	0.000	0.000	0.000	0.000
17	A	661	PRO	0	0.051	0.007	18.953	0.596	0.596	0.000	0.000	0.000	0.000
18	A	662	PHE	0	0.018	0.000	18.379	0.462	0.462	0.000	0.000	0.000	0.000
19	A	663	ASP	-1	-0.813	-0.908	16.966	15.006	15.006	0.000	0.000	0.000	0.000
20	A	664	ALA	0	0.028	0.015	13.507	0.948	0.948	0.000	0.000	0.000	0.000
21	A	665	VAL	0	0.000	0.004	13.242	1.053	1.053	0.000	0.000	0.000	0.000
22	A	666	LEU	0	0.007	0.011	14.699	0.390	0.390	0.000	0.000	0.000	0.000
23	A	667	TYR	0	0.003	-0.008	6.059	0.480	0.480	0.000	0.000	0.000	0.000
24	A	668	TYR	0	-0.044	-0.058	9.072	2.085	2.085	0.000	0.000	0.000	0.000
25	A	669	HIS	0	-0.035	-0.029	10.364	0.189	0.189	0.000	0.000	0.000	0.000
26	A	670	MET	0	-0.015	-0.007	12.507	-0.246	-0.246	0.000	0.000	0.000	0.000
27	A	671	MET	0	-0.098	-0.046	6.319	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	672	LYS	1	0.779	0.891	4.802	-29.136	-29.136	0.000	0.000	0.000	0.000
29	A	673	ASP	-1	-0.967	-0.957	8.835	16.523	16.523	0.000	0.000	0.000	0.000
30	A	674	GLU	-1	-0.858	-0.912	10.025	21.082	21.082	0.000	0.000	0.000	0.000
31	A	675	PRO	0	-0.005	-0.001	13.586	0.375	0.375	0.000	0.000	0.000	0.000
32	A	676	VAL	0	-0.028	-0.009	13.110	0.795	0.795	0.000	0.000	0.000	0.000
33	A	677	VAL	0	-0.011	0.005	15.296	-0.767	-0.767	0.000	0.000	0.000	0.000
34	A	678	PHE	0	-0.040	-0.028	16.949	0.600	0.600	0.000	0.000	0.000	0.000
35	A	679	SER	0	0.008	-0.013	19.442	-0.387	-0.387	0.000	0.000	0.000	0.000
36	A	680	THR	0	-0.032	-0.020	22.309	0.170	0.170	0.000	0.000	0.000	0.000
37	A	681	SER	0	0.008	0.001	25.639	0.063	0.063	0.000	0.000	0.000	0.000
38	A	682	ASP	-1	-0.800	-0.875	27.753	9.764	9.764	0.000	0.000	0.000	0.000
39	A	683	GLY	0	-0.025	-0.023	25.701	-0.227	-0.227	0.000	0.000	0.000	0.000
40	A	684	LYS	1	0.776	0.894	25.888	-9.520	-9.520	0.000	0.000	0.000	0.000
41	A	685	GLU	-1	-0.853	-0.926	21.040	13.540	13.540	0.000	0.000	0.000	0.000
42	A	686	TYR	0	-0.039	-0.038	22.526	-0.556	-0.556	0.000	0.000	0.000	0.000
43	A	687	THR	0	0.007	0.008	18.721	0.701	0.701	0.000	0.000	0.000	0.000
44	A	688	TYR	0	-0.085	-0.008	17.038	-0.470	-0.470	0.000	0.000	0.000	0.000
45	A	689	PRO	0	0.083	0.017	17.762	0.755	0.755	0.000	0.000	0.000	0.000
46	A	690	ASP	-1	-0.786	-0.914	20.299	12.478	12.478	0.000	0.000	0.000	0.000
47	A	691	SER	0	-0.040	-0.030	22.978	-0.376	-0.376	0.000	0.000	0.000	0.000
48	A	692	LEU	0	-0.069	-0.053	23.135	-0.420	-0.420	0.000	0.000	0.000	0.000
49	A	693	GLU	-1	-0.926	-0.971	23.638	11.601	11.601	0.000	0.000	0.000	0.000
50	A	694	GLU	-1	-0.823	-0.861	27.308	9.066	9.066	0.000	0.000	0.000	0.000
51	A	695	GLU	-1	-0.866	-0.942	30.614	8.185	8.185	0.000	0.000	0.000	0.000
52	A	696	TYR	0	-0.085	-0.071	32.858	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	697	PRO	0	0.010	-0.001	31.563	0.246	0.246	0.000	0.000	0.000	0.000
54	A	698	PRO	0	0.013	0.009	27.572	-0.195	-0.195	0.000	0.000	0.000	0.000
55	A	699	TRP	0	-0.023	-0.013	30.405	0.059	0.059	0.000	0.000	0.000	0.000
56	A	700	LEU	0	-0.068	-0.014	32.354	-0.241	-0.241	0.000	0.000	0.000	0.000
57	A	701	THR	0	-0.035	-0.058	34.742	0.040	0.040	0.000	0.000	0.000	0.000
58	A	702	GLU	-1	-0.838	-0.935	36.936	7.776	7.776	0.000	0.000	0.000	0.000
59	A	703	LYS	1	0.904	0.946	38.199	-6.671	-6.671	0.000	0.000	0.000	0.000
60	A	704	GLU	-1	-0.890	-0.920	38.878	7.543	7.543	0.000	0.000	0.000	0.000
61	A	705	ALA	0	0.049	0.038	36.832	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	706	MET	0	-0.016	0.013	38.775	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	707	ASN	0	-0.078	-0.043	41.993	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	708	GLU	-1	-0.748	-0.862	40.900	7.487	7.487	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.947	-0.968	41.446	6.868	6.868	0.000	0.000	0.000	0.000
66	A	710	ASN	0	-0.097	-0.059	39.195	0.017	0.017	0.000	0.000	0.000	0.000
67	A	711	ARG	1	0.749	0.844	37.074	-7.489	-7.489	0.000	0.000	0.000	0.000
68	A	712	PHE	0	-0.033	-0.005	37.138	0.206	0.206	0.000	0.000	0.000	0.000
69	A	713	VAL	0	-0.007	-0.002	33.638	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	714	THR	0	-0.003	-0.005	37.097	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	715	LEU	0	-0.039	-0.013	30.283	0.103	0.103	0.000	0.000	0.000	0.000
72	A	716	ASP	-1	-0.878	-0.943	31.711	9.367	9.367	0.000	0.000	0.000	0.000
73	A	717	GLY	0	-0.051	-0.022	35.300	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	718	GLN	0	-0.019	-0.002	36.131	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	719	GLN	0	-0.002	0.009	37.592	0.111	0.111	0.000	0.000	0.000	0.000
76	A	720	PHE	0	-0.011	-0.025	33.927	0.054	0.054	0.000	0.000	0.000	0.000
77	A	721	TYR	0	0.044	0.019	36.484	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	722	TRP	0	0.035	0.001	28.771	0.220	0.220	0.000	0.000	0.000	0.000
79	A	723	PRO	0	0.002	0.003	32.414	0.273	0.273	0.000	0.000	0.000	0.000
80	A	724	VAL	0	-0.060	-0.025	32.852	0.100	0.100	0.000	0.000	0.000	0.000
81	A	725	MET	0	-0.101	-0.010	30.372	0.045	0.045	0.000	0.000	0.000	0.000
82	A	726	ASN	0	0.007	-0.002	27.111	0.502	0.502	0.000	0.000	0.000	0.000
83	A	727	HIS	0	0.107	0.046	22.064	0.288	0.288	0.000	0.000	0.000	0.000
84	A	728	LYS	1	0.848	0.942	21.204	-13.213	-13.213	0.000	0.000	0.000	0.000
85	A	729	ASN	0	0.007	-0.008	24.674	0.209	0.209	0.000	0.000	0.000	0.000
86	A	730	LYS	1	0.915	0.977	26.744	-10.117	-10.117	0.000	0.000	0.000	0.000
87	A	731	PHE	0	0.016	0.012	20.435	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	732	MET	0	-0.026	-0.027	25.214	0.069	0.069	0.000	0.000	0.000	0.000
89	A	733	ALA	0	0.028	0.025	27.092	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	734	ILE	0	-0.016	-0.008	26.035	-0.301	-0.301	0.000	0.000	0.000	0.000
91	A	735	LEU	0	-0.027	-0.017	23.540	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	736	GLN	0	-0.048	-0.040	27.812	-0.259	-0.259	0.000	0.000	0.000	0.000
93	A	737	HIS	1	0.855	0.940	31.330	-9.101	-9.101	0.000	0.000	0.000	0.000
94	A	738	HIS	0	-0.051	-0.004	29.494	-0.209	-0.209	0.000	0.000	0.000	0.000

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