FMO DATABASE

FMODB ID: R93Q8

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	OptAll
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	-735309.069647
FMO2-HF: Nuclear repulsion	694343.355063
FMO2-HF: Total energy	-40965.714585
FMO2-MP2: Total energy	-41082.674125

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.
-19.296	-34.316	41.289	-15.049	-11.219	0.131

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 : -0.805 / q_NPA : -0.890

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	-0.071	-0.063	1.555	-49.280	-66.727	39.238	-14.118	-7.673	0.116
4	A	648	PHE	0	0.009	0.021	2.259	-20.897	-19.070	2.047	-0.837	-3.037	0.015
5	A	649	GLU	-1	-0.757	-0.902	3.694	25.051	25.588	0.005	-0.090	-0.452	0.000
6	A	650	GLU	-1	-0.824	-0.886	5.998	22.724	22.724	0.000	0.000	0.000	0.000
7	A	651	MET	0	-0.009	0.001	6.890	-6.036	-6.036	0.000	0.000	0.000	0.000
8	A	652	TYR	0	0.028	0.017	7.752	-3.882	-3.882	0.000	0.000	0.000	0.000
9	A	653	ARG	1	0.860	0.916	7.905	-34.896	-34.896	0.000	0.000	0.000	0.000
10	A	654	HIS	0	-0.004	-0.003	11.194	-1.866	-1.866	0.000	0.000	0.000	0.000
11	A	655	ILE	0	0.004	0.019	11.057	-1.965	-1.965	0.000	0.000	0.000	0.000
12	A	656	LEU	0	0.013	0.002	13.417	-1.552	-1.552	0.000	0.000	0.000	0.000
13	A	657	ARG	1	0.732	0.861	12.208	-24.083	-24.083	0.000	0.000	0.000	0.000
14	A	658	SER	0	-0.095	-0.053	16.335	-0.817	-0.817	0.000	0.000	0.000	0.000
15	A	659	GLN	0	-0.031	-0.002	16.633	-1.129	-1.129	0.000	0.000	0.000	0.000
16	A	660	GLY	0	0.043	0.028	19.190	-0.378	-0.378	0.000	0.000	0.000	0.000
17	A	661	PRO	0	0.021	-0.002	18.774	0.701	0.701	0.000	0.000	0.000	0.000
18	A	662	PHE	0	0.037	0.011	18.259	0.512	0.512	0.000	0.000	0.000	0.000
19	A	663	ASP	-1	-0.784	-0.880	17.441	14.854	14.854	0.000	0.000	0.000	0.000
20	A	664	ALA	0	0.018	0.005	13.830	1.082	1.082	0.000	0.000	0.000	0.000
21	A	665	VAL	0	0.003	0.007	13.167	1.260	1.260	0.000	0.000	0.000	0.000
22	A	666	LEU	0	0.003	0.007	14.520	0.456	0.456	0.000	0.000	0.000	0.000
23	A	667	TYR	0	-0.019	-0.017	6.476	0.615	0.615	0.000	0.000	0.000	0.000
24	A	668	TYR	0	-0.038	-0.065	8.257	2.287	2.287	0.000	0.000	0.000	0.000
25	A	669	HIS	0	-0.025	-0.018	10.334	0.245	0.245	0.000	0.000	0.000	0.000
26	A	670	MET	0	-0.014	-0.021	12.334	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	671	MET	0	-0.084	-0.033	6.130	0.014	0.014	0.000	0.000	0.000	0.000
28	A	672	LYS	1	0.746	0.879	4.658	-28.057	-27.994	-0.001	-0.004	-0.057	0.000
29	A	673	ASP	-1	-0.967	-0.957	8.958	16.433	16.433	0.000	0.000	0.000	0.000
30	A	674	GLU	-1	-0.855	-0.900	9.420	21.443	21.443	0.000	0.000	0.000	0.000
31	A	675	PRO	0	-0.007	-0.006	13.272	0.303	0.303	0.000	0.000	0.000	0.000
32	A	676	VAL	0	-0.036	-0.008	12.914	0.753	0.753	0.000	0.000	0.000	0.000
33	A	677	VAL	0	-0.004	0.001	14.933	-0.775	-0.775	0.000	0.000	0.000	0.000
34	A	678	PHE	0	-0.036	-0.019	16.272	0.688	0.688	0.000	0.000	0.000	0.000
35	A	679	SER	0	0.019	-0.021	18.860	-0.451	-0.451	0.000	0.000	0.000	0.000
36	A	680	THR	0	-0.059	-0.045	21.810	0.120	0.120	0.000	0.000	0.000	0.000
37	A	681	SER	0	0.002	-0.002	25.222	0.111	0.111	0.000	0.000	0.000	0.000
38	A	682	ASP	-1	-0.805	-0.856	27.452	9.723	9.723	0.000	0.000	0.000	0.000
39	A	683	GLY	0	-0.021	-0.009	25.484	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	684	LYS	1	0.774	0.880	26.094	-9.673	-9.673	0.000	0.000	0.000	0.000
41	A	685	GLU	-1	-0.856	-0.916	20.173	13.952	13.952	0.000	0.000	0.000	0.000
42	A	686	TYR	0	-0.017	-0.015	22.094	-0.576	-0.576	0.000	0.000	0.000	0.000
43	A	687	THR	0	-0.019	-0.020	17.959	0.563	0.563	0.000	0.000	0.000	0.000
44	A	688	TYR	0	-0.056	-0.015	16.774	-0.461	-0.461	0.000	0.000	0.000	0.000
45	A	689	PRO	0	0.100	0.037	17.350	0.743	0.743	0.000	0.000	0.000	0.000
46	A	690	ASP	-1	-0.819	-0.927	19.685	12.725	12.725	0.000	0.000	0.000	0.000
47	A	691	SER	0	-0.021	-0.016	22.512	-0.387	-0.387	0.000	0.000	0.000	0.000
48	A	692	LEU	0	-0.066	-0.044	22.687	-0.401	-0.401	0.000	0.000	0.000	0.000
49	A	693	GLU	-1	-0.904	-0.955	23.862	11.589	11.589	0.000	0.000	0.000	0.000
50	A	694	GLU	-1	-0.821	-0.864	27.070	9.077	9.077	0.000	0.000	0.000	0.000
51	A	695	GLU	-1	-0.838	-0.924	30.022	8.212	8.212	0.000	0.000	0.000	0.000
52	A	696	TYR	0	-0.084	-0.074	32.253	-0.272	-0.272	0.000	0.000	0.000	0.000
53	A	697	PRO	0	0.009	0.001	31.234	0.250	0.250	0.000	0.000	0.000	0.000
54	A	698	PRO	0	0.012	0.012	27.171	-0.195	-0.195	0.000	0.000	0.000	0.000
55	A	699	TRP	0	-0.012	-0.007	29.964	0.093	0.093	0.000	0.000	0.000	0.000
56	A	700	LEU	0	-0.074	-0.019	31.715	-0.239	-0.239	0.000	0.000	0.000	0.000
57	A	701	THR	0	-0.049	-0.065	34.301	0.038	0.038	0.000	0.000	0.000	0.000
58	A	702	GLU	-1	-0.837	-0.930	36.728	7.733	7.733	0.000	0.000	0.000	0.000
59	A	703	LYS	1	0.891	0.938	37.917	-6.692	-6.692	0.000	0.000	0.000	0.000
60	A	704	GLU	-1	-0.880	-0.905	38.439	7.613	7.613	0.000	0.000	0.000	0.000
61	A	705	ALA	0	0.074	0.041	36.137	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	706	MET	0	-0.051	-0.008	38.025	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	707	ASN	0	-0.063	-0.038	41.105	-0.325	-0.325	0.000	0.000	0.000	0.000
64	A	708	GLU	-1	-0.764	-0.865	40.640	7.492	7.492	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.921	-0.958	41.060	6.914	6.914	0.000	0.000	0.000	0.000
66	A	710	ASN	0	-0.099	-0.057	38.691	0.022	0.022	0.000	0.000	0.000	0.000
67	A	711	ARG	1	0.747	0.845	36.702	-7.561	-7.561	0.000	0.000	0.000	0.000
68	A	712	PHE	0	-0.071	-0.027	36.841	0.242	0.242	0.000	0.000	0.000	0.000
69	A	713	VAL	0	0.004	0.002	33.697	0.028	0.028	0.000	0.000	0.000	0.000
70	A	714	THR	0	-0.005	-0.004	37.073	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	715	LEU	0	-0.030	-0.005	30.312	0.112	0.112	0.000	0.000	0.000	0.000
72	A	716	ASP	-1	-0.882	-0.943	31.477	9.480	9.480	0.000	0.000	0.000	0.000
73	A	717	GLY	0	-0.028	-0.007	35.060	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	718	GLN	0	-0.042	-0.018	36.307	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	719	GLN	0	-0.007	0.000	37.429	0.140	0.140	0.000	0.000	0.000	0.000
76	A	720	PHE	0	-0.021	-0.025	33.942	0.038	0.038	0.000	0.000	0.000	0.000
77	A	721	TYR	0	0.052	0.019	36.582	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	722	TRP	0	0.040	0.009	28.304	0.199	0.199	0.000	0.000	0.000	0.000
79	A	723	PRO	0	-0.015	-0.013	32.441	0.286	0.286	0.000	0.000	0.000	0.000
80	A	724	VAL	0	-0.040	-0.015	33.089	0.088	0.088	0.000	0.000	0.000	0.000
81	A	725	MET	0	-0.115	-0.014	30.438	0.089	0.089	0.000	0.000	0.000	0.000
82	A	726	ASN	0	0.011	-0.009	26.939	0.527	0.527	0.000	0.000	0.000	0.000
83	A	727	HIS	0	0.064	0.024	22.016	0.332	0.332	0.000	0.000	0.000	0.000
84	A	728	LYS	1	0.844	0.924	21.593	-13.241	-13.241	0.000	0.000	0.000	0.000
85	A	729	ASN	0	0.017	0.005	24.585	0.189	0.189	0.000	0.000	0.000	0.000
86	A	730	LYS	1	0.893	0.958	26.797	-10.162	-10.162	0.000	0.000	0.000	0.000
87	A	731	PHE	0	0.032	0.018	20.066	-0.189	-0.189	0.000	0.000	0.000	0.000
88	A	732	MET	0	-0.037	-0.024	25.192	0.092	0.092	0.000	0.000	0.000	0.000
89	A	733	ALA	0	0.017	0.013	27.326	-0.248	-0.248	0.000	0.000	0.000	0.000
90	A	734	ILE	0	-0.009	-0.004	25.532	-0.282	-0.282	0.000	0.000	0.000	0.000
91	A	735	LEU	0	-0.005	-0.010	23.717	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	736	GLN	0	-0.038	-0.030	27.782	-0.295	-0.295	0.000	0.000	0.000	0.000
93	A	737	HIS	1	0.841	0.927	31.378	-9.166	-9.166	0.000	0.000	0.000	0.000
94	A	738	HIS	0	-0.046	-0.011	29.056	-0.068	-0.068	0.000	0.000	0.000	0.000

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