FMO DATABASE

FMODB ID: MNMKZ

Calculation Name: 4UYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IY92

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1011365.974027
FMO2-HF: Nuclear repulsion	962256.664813
FMO2-HF: Total energy	-49109.309213
FMO2-MP2: Total energy	-49252.680898

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:662:LEU)

Summations of interaction energy for fragment #1(A:662:LEU)

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.
-6.092	-0.618	1.925	-2.554	-4.845	-0.014

Interaction energy analysis for fragmet #1(A:662:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.004

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	664	PHE	0	0.069	0.027	3.793	-2.804	-0.926	-0.008	-0.793	-1.077	0.002
4	A	665	GLN	0	0.000	0.002	2.330	-4.413	-1.535	1.928	-1.556	-3.250	-0.016
5	A	666	SER	0	0.034	0.018	3.538	-0.052	0.536	0.006	-0.198	-0.396	0.000
6	A	667	MET	0	0.005	0.010	5.204	0.104	0.234	-0.001	-0.007	-0.122	0.000
7	A	668	GLY	0	0.033	0.017	7.494	0.083	0.083	0.000	0.000	0.000	0.000
8	A	669	ARG	1	0.939	0.959	7.640	0.824	0.824	0.000	0.000	0.000	0.000
9	A	670	THR	0	0.001	0.001	8.998	0.089	0.089	0.000	0.000	0.000	0.000
10	A	671	LEU	0	0.013	0.003	11.354	0.050	0.050	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.029	-0.001	12.646	0.017	0.017	0.000	0.000	0.000	0.000
12	A	673	SER	0	-0.026	-0.034	12.971	0.017	0.017	0.000	0.000	0.000	0.000
13	A	674	LEU	0	0.008	0.012	15.514	0.023	0.023	0.000	0.000	0.000	0.000
14	A	675	GLY	0	0.024	0.006	17.195	0.022	0.022	0.000	0.000	0.000	0.000
15	A	676	LEU	0	-0.030	-0.022	17.110	0.009	0.009	0.000	0.000	0.000	0.000
16	A	677	LEU	0	0.029	0.036	19.817	0.012	0.012	0.000	0.000	0.000	0.000
17	A	678	VAL	0	0.004	-0.008	21.686	0.011	0.011	0.000	0.000	0.000	0.000
18	A	679	ALA	0	-0.031	-0.010	23.113	0.011	0.011	0.000	0.000	0.000	0.000
19	A	680	ASP	-1	-0.926	-0.961	23.521	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	681	PHE	0	-0.036	-0.036	25.223	0.005	0.005	0.000	0.000	0.000	0.000
21	A	682	GLY	0	0.058	0.022	27.468	0.008	0.008	0.000	0.000	0.000	0.000
22	A	683	ALA	0	-0.062	-0.014	29.073	0.007	0.007	0.000	0.000	0.000	0.000
23	A	684	MET	0	-0.035	-0.019	30.792	0.001	0.001	0.000	0.000	0.000	0.000
24	A	685	VAL	0	0.000	-0.001	32.091	0.005	0.005	0.000	0.000	0.000	0.000
25	A	686	ASN	0	-0.036	-0.011	34.637	0.001	0.001	0.000	0.000	0.000	0.000
26	A	687	ASN	0	-0.031	0.000	34.436	0.002	0.002	0.000	0.000	0.000	0.000
27	A	688	PRO	0	0.075	0.026	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	689	HIS	0	0.001	0.003	35.422	0.003	0.003	0.000	0.000	0.000	0.000
29	A	690	LEU	0	-0.032	-0.031	34.639	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	691	SER	0	-0.070	-0.016	38.483	0.001	0.001	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.749	-0.864	39.609	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	693	VAL	0	-0.043	-0.022	40.244	0.003	0.003	0.000	0.000	0.000	0.000
33	A	694	GLN	0	0.015	0.011	42.092	0.000	0.000	0.000	0.000	0.000	0.000
34	A	695	PHE	0	0.012	-0.001	40.404	0.002	0.002	0.000	0.000	0.000	0.000
35	A	696	GLN	0	-0.042	-0.023	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	697	THR	0	0.041	0.016	45.997	0.001	0.001	0.000	0.000	0.000	0.000
37	A	698	ASP	-1	-0.797	-0.899	48.930	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	699	SER	0	-0.121	-0.085	49.250	0.000	0.000	0.000	0.000	0.000	0.000
39	A	700	GLY	0	-0.024	-0.013	51.724	0.000	0.000	0.000	0.000	0.000	0.000
40	A	701	GLU	-1	-0.841	-0.853	46.946	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	702	VAL	0	-0.005	-0.006	45.647	0.001	0.001	0.000	0.000	0.000	0.000
42	A	703	LEU	0	-0.047	-0.019	41.086	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	704	TYR	0	-0.047	-0.048	40.285	0.000	0.000	0.000	0.000	0.000	0.000
44	A	705	ALA	0	0.012	-0.003	37.965	0.000	0.000	0.000	0.000	0.000	0.000
45	A	706	HIS	0	0.042	0.045	35.102	0.000	0.000	0.000	0.000	0.000	0.000
46	A	707	LYS	1	0.855	0.889	36.249	0.035	0.035	0.000	0.000	0.000	0.000
47	A	708	PHE	0	-0.040	-0.009	28.636	0.002	0.002	0.000	0.000	0.000	0.000
48	A	709	VAL	0	0.025	0.014	31.184	0.000	0.000	0.000	0.000	0.000	0.000
49	A	710	LEU	0	0.019	0.003	33.072	0.004	0.004	0.000	0.000	0.000	0.000
50	A	711	TYR	0	-0.029	-0.021	34.313	0.003	0.003	0.000	0.000	0.000	0.000
51	A	712	ALA	0	-0.044	-0.012	30.263	0.002	0.002	0.000	0.000	0.000	0.000
52	A	713	ARG	1	0.809	0.903	28.491	0.025	0.025	0.000	0.000	0.000	0.000
53	A	714	CYS	0	-0.042	-0.006	32.319	0.006	0.006	0.000	0.000	0.000	0.000
54	A	715	PRO	0	0.071	0.026	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	716	LEU	0	0.009	0.006	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	717	LEU	0	0.034	0.022	38.171	0.000	0.000	0.000	0.000	0.000	0.000
57	A	718	ILE	0	-0.018	-0.001	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	719	GLN	0	-0.030	-0.015	40.855	0.000	0.000	0.000	0.000	0.000	0.000
59	A	720	TYR	0	-0.030	-0.029	43.703	0.001	0.001	0.000	0.000	0.000	0.000
60	A	721	VAL	0	0.016	0.011	41.868	0.000	0.000	0.000	0.000	0.000	0.000
61	A	722	ASN	0	-0.055	-0.040	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	723	ASN	0	-0.071	-0.029	46.298	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	724	GLU	-1	-0.928	-0.966	48.633	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	725	GLY	0	-0.050	-0.015	48.252	0.000	0.000	0.000	0.000	0.000	0.000
65	A	726	PHE	0	-0.063	-0.031	49.219	0.000	0.000	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.057	-0.047	50.654	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	728	ALA	0	0.009	-0.001	50.584	0.002	0.002	0.000	0.000	0.000	0.000
68	A	729	ILE	0	-0.025	-0.014	50.935	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	730	GLU	-1	-0.798	-0.873	47.412	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.899	-0.954	49.674	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	732	GLY	0	-0.069	-0.031	51.157	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	733	VAL	0	-0.045	-0.028	46.193	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	734	GLU	-1	-0.892	-0.908	49.416	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	735	THR	0	-0.003	-0.008	44.708	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	736	GLN	0	-0.032	0.003	45.283	0.001	0.001	0.000	0.000	0.000	0.000
76	A	737	ARG	1	0.837	0.913	46.043	0.022	0.022	0.000	0.000	0.000	0.000
77	A	738	VAL	0	0.025	0.005	45.377	0.001	0.001	0.000	0.000	0.000	0.000
78	A	739	LEU	0	0.008	0.020	47.872	0.000	0.000	0.000	0.000	0.000	0.000
79	A	740	LEU	0	-0.041	-0.027	43.529	0.001	0.001	0.000	0.000	0.000	0.000
80	A	741	GLY	0	0.053	0.028	47.938	0.000	0.000	0.000	0.000	0.000	0.000
81	A	742	ASP	-1	-0.988	-0.998	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	743	VAL	0	-0.083	-0.040	44.434	0.001	0.001	0.000	0.000	0.000	0.000
83	A	744	SER	0	-0.034	-0.044	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	745	THR	0	0.042	-0.020	43.850	0.000	0.000	0.000	0.000	0.000	0.000
85	A	746	GLU	-1	-0.895	-0.952	41.872	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	747	ALA	0	-0.002	0.009	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	748	ALA	0	0.039	0.021	40.195	0.000	0.000	0.000	0.000	0.000	0.000
88	A	749	ARG	1	0.930	0.961	35.142	0.029	0.029	0.000	0.000	0.000	0.000
89	A	750	THR	0	-0.044	-0.036	35.494	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	751	PHE	0	0.020	0.013	35.194	0.000	0.000	0.000	0.000	0.000	0.000
91	A	752	LEU	0	0.003	0.002	35.211	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	753	HIS	0	-0.024	-0.031	30.035	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	754	TYR	0	0.044	0.036	29.416	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	755	LEU	0	-0.019	-0.011	30.291	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	756	TYR	0	-0.060	-0.059	30.240	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	757	THR	0	-0.038	-0.027	26.777	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	758	ALA	0	-0.070	-0.027	25.405	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	759	ASP	-1	-0.864	-0.909	27.050	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	760	THR	0	0.018	-0.006	26.874	0.001	0.001	0.000	0.000	0.000	0.000
100	A	761	GLY	0	-0.026	0.002	29.258	0.006	0.006	0.000	0.000	0.000	0.000
101	A	762	LEU	0	-0.030	-0.008	30.793	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	763	PRO	0	0.039	0.002	34.362	0.004	0.004	0.000	0.000	0.000	0.000
103	A	764	PRO	0	0.054	0.020	36.647	0.000	0.000	0.000	0.000	0.000	0.000
104	A	765	GLY	0	-0.041	-0.013	39.180	0.001	0.001	0.000	0.000	0.000	0.000
105	A	766	LEU	0	0.027	0.009	39.146	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	767	SER	0	-0.007	0.002	39.401	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	768	SER	0	0.029	0.011	40.607	0.001	0.001	0.000	0.000	0.000	0.000
108	A	769	GLU	-1	-0.774	-0.856	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	770	LEU	0	0.019	0.012	37.206	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	771	SER	0	0.054	0.028	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	772	SER	0	-0.008	0.008	41.096	0.001	0.001	0.000	0.000	0.000	0.000
112	A	773	LEU	0	0.027	0.003	40.917	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	774	ALA	0	-0.028	-0.020	37.778	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	775	HIS	0	-0.021	-0.020	39.378	0.001	0.001	0.000	0.000	0.000	0.000
115	A	776	ARG	1	0.869	0.957	42.007	0.003	0.003	0.000	0.000	0.000	0.000
116	A	777	PHE	0	-0.045	-0.038	40.064	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	778	GLY	0	0.026	0.019	39.101	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	779	VAL	0	-0.016	-0.012	33.830	0.000	0.000	0.000	0.000	0.000	0.000
119	A	780	SER	0	0.028	-0.002	34.281	0.001	0.001	0.000	0.000	0.000	0.000
120	A	781	GLU	-1	-0.902	-0.945	28.948	0.042	0.042	0.000	0.000	0.000	0.000
121	A	782	LEU	0	-0.045	-0.024	32.583	0.002	0.002	0.000	0.000	0.000	0.000
122	A	783	VAL	0	0.024	0.016	34.435	0.000	0.000	0.000	0.000	0.000	0.000
123	A	784	HIS	0	-0.054	-0.024	33.078	0.002	0.002	0.000	0.000	0.000	0.000
124	A	785	LEU	0	-0.026	-0.018	29.633	0.002	0.002	0.000	0.000	0.000	0.000
125	A	786	CYS	0	-0.105	-0.043	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	787	GLU	-1	-0.928	-0.959	37.386	0.035	0.035	0.000	0.000	0.000	0.000
127	A	788	GLN	0	-0.073	-0.023	33.602	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:662:LEU)