FMO DATABASE

FMODB ID: R8Y58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-702359.53385
FMO2-HF: Nuclear repulsion	663288.67892
FMO2-HF: Total energy	-39070.854929
FMO2-MP2: Total energy	-39182.326186

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.
1.332	4.144	0.058	-1.352	-1.519	0.004

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 : 0.039 / q_NPA : 0.011

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	0.015	0.012	3.825	-1.897	-0.035	-0.020	-1.121	-0.722	0.004
4	A	694	CYS	0	-0.060	-0.023	5.696	-0.790	-0.790	0.000	0.000	0.000	0.000
5	A	695	ALA	0	0.033	0.022	7.088	0.215	0.215	0.000	0.000	0.000	0.000
6	A	696	LYS	1	0.973	0.972	9.847	-0.231	-0.231	0.000	0.000	0.000	0.000
7	A	697	ASN	0	-0.004	-0.010	8.122	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	698	SER	0	-0.026	0.001	10.077	0.041	0.041	0.000	0.000	0.000	0.000
9	A	699	SER	0	0.021	0.017	12.367	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	700	ILE	0	0.007	0.008	16.130	0.000	0.000	0.000	0.000	0.000	0.000
11	A	701	VAL	0	-0.021	-0.010	18.536	0.014	0.014	0.000	0.000	0.000	0.000
12	A	702	GLY	0	-0.002	0.002	20.669	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	703	ASP	-1	-0.863	-0.952	23.867	0.010	0.010	0.000	0.000	0.000	0.000
14	A	704	SER	0	-0.072	-0.041	26.634	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	705	PHE	0	0.074	0.025	24.371	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	706	LYS	1	0.881	0.953	27.222	0.009	0.009	0.000	0.000	0.000	0.000
17	A	707	LYS	1	0.888	0.953	29.511	0.004	0.004	0.000	0.000	0.000	0.000
18	A	708	ALA	0	0.060	0.030	31.723	0.000	0.000	0.000	0.000	0.000	0.000
19	A	709	ILE	0	-0.090	-0.039	33.518	0.002	0.002	0.000	0.000	0.000	0.000
20	A	710	ARG	1	0.920	0.959	35.950	0.018	0.018	0.000	0.000	0.000	0.000
21	A	711	GLU	-1	-0.941	-0.980	37.318	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	712	ARG	1	0.923	0.972	35.576	0.016	0.016	0.000	0.000	0.000	0.000
23	A	713	GLN	0	-0.004	-0.003	31.356	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	714	THR	0	-0.050	-0.020	28.782	0.005	0.005	0.000	0.000	0.000	0.000
25	A	715	VAL	0	-0.010	-0.010	24.736	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	716	ILE	0	-0.017	-0.002	21.875	0.007	0.007	0.000	0.000	0.000	0.000
27	A	717	TYR	0	0.015	0.009	20.272	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	718	VAL	0	0.012	0.007	14.990	0.002	0.002	0.000	0.000	0.000	0.000
29	A	719	GLN	0	0.034	0.014	13.407	0.022	0.022	0.000	0.000	0.000	0.000
30	A	720	LEU	0	-0.018	-0.013	9.886	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	721	ARG	1	0.934	0.959	8.510	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	722	ASP	-1	-0.756	-0.872	2.911	0.293	0.806	0.078	-0.116	-0.474	0.000
33	A	723	ALA	0	-0.036	-0.049	3.698	-0.279	-0.056	0.000	-0.029	-0.195	0.000
34	A	724	CYS	0	-0.045	-0.022	5.194	0.084	0.084	0.000	0.000	0.000	0.000
35	A	725	GLY	0	-0.018	0.010	7.079	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	726	ASP	-1	-0.887	-0.934	7.008	0.324	0.324	0.000	0.000	0.000	0.000
37	A	727	LEU	0	-0.071	-0.042	7.860	0.065	0.065	0.000	0.000	0.000	0.000
38	A	728	LEU	0	0.002	-0.006	5.670	0.169	0.169	0.000	0.000	0.000	0.000
39	A	729	SER	0	-0.005	0.003	7.482	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	758	THR	0	0.008	-0.022	11.448	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	759	SER	0	0.042	0.021	11.424	0.021	0.021	0.000	0.000	0.000	0.000
42	A	760	ASP	-1	-0.929	-0.951	8.182	-1.419	-1.419	0.000	0.000	0.000	0.000
43	A	761	VAL	0	-0.035	-0.021	11.186	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	762	GLN	0	0.002	0.010	13.600	0.018	0.018	0.000	0.000	0.000	0.000
45	A	763	ALA	0	0.028	0.001	16.998	0.007	0.007	0.000	0.000	0.000	0.000
46	A	764	PHE	0	-0.007	0.005	19.782	0.004	0.004	0.000	0.000	0.000	0.000
47	A	765	VAL	0	0.026	-0.001	23.248	0.006	0.006	0.000	0.000	0.000	0.000
48	A	766	ILE	0	-0.029	-0.001	26.465	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	767	SER	0	0.044	0.008	29.431	0.004	0.004	0.000	0.000	0.000	0.000
50	A	768	PRO	0	-0.024	-0.028	32.846	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	769	ASP	-1	-0.895	-0.932	35.443	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	770	GLY	0	-0.015	-0.004	33.149	0.000	0.000	0.000	0.000	0.000	0.000
53	A	771	SER	0	-0.027	-0.008	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	772	THR	0	-0.025	-0.013	28.242	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	773	VAL	0	-0.049	-0.024	28.869	0.004	0.004	0.000	0.000	0.000	0.000
56	A	774	GLU	-1	-0.925	-0.960	26.754	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	775	VAL	0	-0.038	-0.023	22.688	0.008	0.008	0.000	0.000	0.000	0.000
58	A	776	THR	0	0.003	0.008	23.872	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	777	MET	0	-0.014	-0.013	17.313	0.003	0.003	0.000	0.000	0.000	0.000
60	A	778	THR	0	-0.030	-0.011	20.044	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	779	PRO	0	-0.005	0.002	15.124	0.009	0.009	0.000	0.000	0.000	0.000
62	A	780	ARG	1	0.924	0.948	16.217	0.018	0.018	0.000	0.000	0.000	0.000
63	A	781	GLU	-1	-0.911	-0.957	15.279	0.078	0.078	0.000	0.000	0.000	0.000
64	A	782	ASN	0	-0.009	-0.011	12.607	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	783	GLY	0	0.054	0.030	11.556	0.020	0.020	0.000	0.000	0.000	0.000
66	A	784	ILE	0	-0.023	0.014	12.157	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	785	VAL	0	-0.014	-0.008	15.313	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	786	ALA	0	-0.020	-0.011	17.038	0.006	0.006	0.000	0.000	0.000	0.000
69	A	787	LEU	0	0.002	-0.003	18.920	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	788	SER	0	0.005	-0.008	22.470	0.014	0.014	0.000	0.000	0.000	0.000
71	A	789	TYR	0	0.069	0.024	26.067	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	790	TYR	0	0.041	0.008	28.761	0.006	0.006	0.000	0.000	0.000	0.000
73	A	791	PRO	0	-0.014	0.019	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	792	SER	0	0.029	0.010	34.036	0.003	0.003	0.000	0.000	0.000	0.000
75	A	793	ILE	0	0.058	0.037	36.946	0.003	0.003	0.000	0.000	0.000	0.000
76	A	794	GLU	-1	-0.864	-0.929	37.087	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	795	GLY	0	0.012	-0.005	37.427	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	796	SER	0	-0.013	-0.014	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	797	TYR	0	0.006	-0.013	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	798	THR	0	-0.035	-0.016	26.128	0.004	0.004	0.000	0.000	0.000	0.000
81	A	799	LEU	0	-0.010	0.001	22.220	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	800	ASN	0	0.061	-0.002	19.802	0.003	0.003	0.000	0.000	0.000	0.000
83	A	801	ILE	0	0.023	0.013	15.667	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	802	LEU	0	-0.036	-0.003	15.039	0.012	0.012	0.000	0.000	0.000	0.000
85	A	803	VAL	0	0.027	0.014	8.796	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	804	LYS	1	0.874	0.923	3.507	5.207	5.421	0.000	-0.086	-0.128	0.000
87	A	805	GLY	0	0.017	0.020	10.419	0.059	0.059	0.000	0.000	0.000	0.000
88	A	806	THR	0	-0.031	-0.011	11.872	0.093	0.093	0.000	0.000	0.000	0.000
89	A	807	PRO	0	0.000	-0.005	13.647	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	808	ILE	0	-0.037	-0.010	12.845	0.001	0.001	0.000	0.000	0.000	0.000
91	A	809	SER	0	-0.027	-0.026	14.950	0.027	0.027	0.000	0.000	0.000	0.000
92	A	810	GLY	0	-0.004	-0.009	16.844	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	811	CYS	0	-0.090	-0.012	18.560	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	812	PRO	0	0.009	-0.003	20.130	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	813	THR	0	-0.011	-0.010	22.701	0.012	0.012	0.000	0.000	0.000	0.000
96	A	814	THR	0	0.030	0.023	25.382	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	815	MET	0	-0.027	0.003	27.190	0.003	0.003	0.000	0.000	0.000	0.000
98	A	816	ASP	-1	-0.925	-0.949	30.167	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	817	ILE	0	-0.026	0.002	32.060	0.002	0.002	0.000	0.000	0.000	0.000
100	A	818	ARG	1	0.938	0.965	35.534	0.009	0.009	0.000	0.000	0.000	0.000
101	A	819	ARG	1	1.011	0.995	39.079	0.012	0.012	0.000	0.000	0.000	0.000
102	A	820	GLY	0	-0.020	-0.001	41.181	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)