FMO DATABASE

FMODB ID: QVN1Y

Calculation Name: 4UMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UMG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9U489

Base Structure: X-ray

Registration Date: 2023-09-21

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-703261.106677
FMO2-HF: Nuclear repulsion	664189.764511
FMO2-HF: Total energy	-39071.342166
FMO2-MP2: Total energy	-39182.842618

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:691:SER)

Summations of interaction energy for fragment #1(A:691:SER)

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.
-2.021	1.395	0.065	-1.62	-1.862	0.002

Interaction energy analysis for fragmet #1(A:691:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.015

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	693	PRO	0	0.007	0.007	3.825	-3.826	-1.916	-0.018	-1.139	-0.754	0.004
4	A	694	CYS	0	-0.050	-0.011	5.850	-0.479	-0.479	0.000	0.000	0.000	0.000
5	A	695	ALA	0	0.032	0.024	7.283	0.286	0.286	0.000	0.000	0.000	0.000
6	A	696	LYS	1	0.980	0.975	9.958	0.433	0.433	0.000	0.000	0.000	0.000
7	A	697	ASN	0	-0.015	-0.018	7.973	0.239	0.239	0.000	0.000	0.000	0.000
8	A	698	SER	0	-0.027	-0.006	9.988	0.013	0.013	0.000	0.000	0.000	0.000
9	A	699	SER	0	0.028	0.021	12.274	0.079	0.079	0.000	0.000	0.000	0.000
10	A	700	ILE	0	-0.001	0.004	16.045	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	701	VAL	0	-0.016	-0.010	18.501	0.001	0.001	0.000	0.000	0.000	0.000
12	A	702	GLY	0	-0.005	0.002	20.628	0.021	0.021	0.000	0.000	0.000	0.000
13	A	703	ASP	-1	-0.858	-0.948	23.802	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	704	SER	0	-0.055	-0.033	26.566	0.006	0.006	0.000	0.000	0.000	0.000
15	A	705	PHE	0	0.058	0.014	24.007	0.010	0.010	0.000	0.000	0.000	0.000
16	A	706	LYS	1	0.875	0.949	27.079	0.141	0.141	0.000	0.000	0.000	0.000
17	A	707	LYS	1	0.837	0.917	29.419	0.099	0.099	0.000	0.000	0.000	0.000
18	A	708	ALA	0	0.037	0.021	31.519	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	709	ILE	0	-0.081	-0.034	33.442	0.004	0.004	0.000	0.000	0.000	0.000
20	A	710	ARG	1	0.796	0.870	35.769	0.048	0.048	0.000	0.000	0.000	0.000
21	A	711	GLU	-1	-0.844	-0.917	37.262	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	712	ARG	1	0.923	0.978	35.065	0.059	0.059	0.000	0.000	0.000	0.000
23	A	713	GLN	0	-0.005	-0.007	30.923	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	714	THR	0	-0.042	-0.013	28.522	0.001	0.001	0.000	0.000	0.000	0.000
25	A	715	VAL	0	-0.014	-0.012	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	716	ILE	0	-0.020	0.001	21.743	0.000	0.000	0.000	0.000	0.000	0.000
27	A	717	TYR	0	0.023	0.009	19.895	0.002	0.002	0.000	0.000	0.000	0.000
28	A	718	VAL	0	0.013	0.008	14.968	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	719	GLN	0	0.033	0.013	13.342	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	720	LEU	0	-0.024	-0.011	9.756	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	721	ARG	1	0.928	0.945	8.510	0.656	0.656	0.000	0.000	0.000	0.000
32	A	722	ASP	-1	-0.750	-0.875	2.934	-4.261	-3.318	0.084	-0.353	-0.674	-0.002
33	A	723	ALA	0	-0.039	-0.033	3.592	0.613	0.839	0.001	-0.030	-0.197	0.000
34	A	724	CYS	0	-0.031	-0.017	4.549	0.594	0.726	-0.001	-0.005	-0.125	0.000
35	A	725	GLY	0	-0.027	0.000	7.086	0.205	0.205	0.000	0.000	0.000	0.000
36	A	726	ASP	-1	-0.880	-0.924	7.024	-0.643	-0.643	0.000	0.000	0.000	0.000
37	A	727	LEU	0	-0.042	-0.026	7.813	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	728	LEU	0	0.007	0.004	5.235	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	729	SER	0	-0.038	-0.019	6.820	0.112	0.112	0.000	0.000	0.000	0.000
40	A	758	THR	0	0.006	-0.022	11.702	0.023	0.023	0.000	0.000	0.000	0.000
41	A	759	SER	0	0.029	0.019	11.254	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	760	ASP	-1	-0.884	-0.940	7.791	-0.960	-0.960	0.000	0.000	0.000	0.000
43	A	761	VAL	0	-0.040	-0.023	11.379	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	762	GLN	0	0.008	0.012	13.825	0.054	0.054	0.000	0.000	0.000	0.000
45	A	763	ALA	0	0.021	-0.001	17.208	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	764	PHE	0	0.004	0.009	20.006	0.021	0.021	0.000	0.000	0.000	0.000
47	A	765	VAL	0	0.027	-0.002	23.462	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	766	ILE	0	-0.041	-0.003	26.685	0.006	0.006	0.000	0.000	0.000	0.000
49	A	767	SER	0	0.015	-0.026	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	768	PRO	0	-0.051	-0.044	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	769	ASP	-1	-0.824	-0.868	35.648	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	770	GLY	0	-0.019	-0.005	33.333	0.003	0.003	0.000	0.000	0.000	0.000
53	A	771	SER	0	-0.037	-0.022	32.938	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	772	THR	0	-0.015	-0.002	28.268	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	773	VAL	0	-0.040	-0.027	29.083	0.007	0.007	0.000	0.000	0.000	0.000
56	A	774	GLU	-1	-0.919	-0.958	26.549	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	775	VAL	0	-0.035	-0.019	22.896	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	776	THR	0	-0.001	0.007	23.795	0.005	0.005	0.000	0.000	0.000	0.000
59	A	777	MET	0	-0.025	-0.019	17.453	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	778	THR	0	-0.024	-0.009	19.960	0.025	0.025	0.000	0.000	0.000	0.000
61	A	779	PRO	0	-0.004	0.002	15.162	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	780	ARG	1	0.924	0.949	15.842	0.094	0.094	0.000	0.000	0.000	0.000
63	A	781	GLU	-1	-0.898	-0.947	14.873	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	782	ASN	0	-0.032	-0.033	11.915	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	783	GLY	0	0.053	0.033	10.848	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	784	ILE	0	-0.013	0.020	11.505	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	785	VAL	0	-0.013	-0.011	14.891	0.044	0.044	0.000	0.000	0.000	0.000
68	A	786	ALA	0	-0.019	-0.006	16.579	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	787	LEU	0	0.002	-0.003	18.751	0.008	0.008	0.000	0.000	0.000	0.000
70	A	788	SER	0	0.001	-0.010	22.107	0.007	0.007	0.000	0.000	0.000	0.000
71	A	789	TYR	0	0.067	0.022	25.733	0.003	0.003	0.000	0.000	0.000	0.000
72	A	790	TYR	0	0.042	0.009	28.596	0.002	0.002	0.000	0.000	0.000	0.000
73	A	791	PRO	0	-0.010	0.020	32.042	0.002	0.002	0.000	0.000	0.000	0.000
74	A	792	SER	0	0.044	0.018	34.242	0.002	0.002	0.000	0.000	0.000	0.000
75	A	793	ILE	0	0.045	0.025	37.178	0.004	0.004	0.000	0.000	0.000	0.000
76	A	794	GLU	-1	-0.764	-0.851	37.322	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	795	GLY	0	0.009	-0.003	37.649	0.002	0.002	0.000	0.000	0.000	0.000
78	A	796	SER	0	-0.016	-0.021	34.084	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	797	TYR	0	0.004	-0.015	30.203	0.002	0.002	0.000	0.000	0.000	0.000
80	A	798	THR	0	-0.036	-0.013	26.311	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	799	LEU	0	-0.007	-0.002	22.564	0.002	0.002	0.000	0.000	0.000	0.000
82	A	800	ASN	0	0.053	-0.001	19.991	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	801	ILE	0	0.025	0.015	15.913	0.010	0.010	0.000	0.000	0.000	0.000
84	A	802	LEU	0	-0.030	0.000	15.222	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	803	VAL	0	0.023	0.011	9.038	0.005	0.005	0.000	0.000	0.000	0.000
86	A	804	LYS	1	0.834	0.903	3.926	5.254	5.459	-0.001	-0.093	-0.112	0.000
87	A	805	GLY	0	0.017	0.020	10.558	0.053	0.053	0.000	0.000	0.000	0.000
88	A	806	THR	0	-0.029	-0.011	12.033	0.090	0.090	0.000	0.000	0.000	0.000
89	A	807	PRO	0	0.003	-0.002	13.810	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	808	ILE	0	-0.038	-0.012	13.156	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	809	SER	0	-0.021	-0.022	15.068	0.082	0.082	0.000	0.000	0.000	0.000
92	A	810	GLY	0	-0.006	-0.010	16.970	0.007	0.007	0.000	0.000	0.000	0.000
93	A	811	CYS	0	-0.095	-0.011	18.668	0.030	0.030	0.000	0.000	0.000	0.000
94	A	812	PRO	0	0.014	-0.001	20.292	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	813	THR	0	-0.007	-0.012	22.882	0.015	0.015	0.000	0.000	0.000	0.000
96	A	814	THR	0	0.019	0.023	25.578	0.002	0.002	0.000	0.000	0.000	0.000
97	A	815	MET	0	-0.017	0.015	27.339	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	816	ASP	-1	-0.861	-0.917	30.322	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	817	ILE	0	-0.021	0.005	32.003	0.001	0.001	0.000	0.000	0.000	0.000
100	A	818	ARG	1	0.932	0.962	35.061	0.080	0.080	0.000	0.000	0.000	0.000
101	A	819	ARG	1	0.928	0.936	39.068	0.047	0.047	0.000	0.000	0.000	0.000
102	A	820	GLY	0	-0.019	0.003	41.048	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:691:SER)