FMO DATABASE

FMODB ID: KG233

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

Total energy (hartree)

FMO2-HF: Electronic energy	-703127.938429
FMO2-HF: Nuclear repulsion	664056.339117
FMO2-HF: Total energy	-39071.599313
FMO2-MP2: Total energy	-39183.070046

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.
-1.252	2.084	0.062	-1.529	-1.866	0

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 : 0.034 / q_NPA : 0.012

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	0.001	3.587	-4.125	-2.440	0.005	-1.001	-0.689	0.002
4	A	694	CYS	0	-0.028	0.000	5.451	-0.679	-0.679	0.000	0.000	0.000	0.000
5	A	695	ALA	0	0.036	0.028	7.134	0.322	0.322	0.000	0.000	0.000	0.000
6	A	696	LYS	1	0.924	0.943	9.581	0.616	0.616	0.000	0.000	0.000	0.000
7	A	697	ASN	0	0.011	0.006	7.621	0.320	0.320	0.000	0.000	0.000	0.000
8	A	698	SER	0	-0.025	0.001	9.642	0.026	0.026	0.000	0.000	0.000	0.000
9	A	699	SER	0	0.037	0.031	11.979	0.086	0.086	0.000	0.000	0.000	0.000
10	A	700	ILE	0	0.008	0.008	15.808	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	701	VAL	0	-0.035	-0.018	18.534	0.004	0.004	0.000	0.000	0.000	0.000
12	A	702	GLY	0	0.013	0.015	20.718	0.026	0.026	0.000	0.000	0.000	0.000
13	A	703	ASP	-1	-0.893	-0.966	23.719	-0.182	-0.182	0.000	0.000	0.000	0.000
14	A	704	SER	0	-0.033	-0.012	26.399	0.006	0.006	0.000	0.000	0.000	0.000
15	A	705	PHE	0	0.050	0.009	23.726	0.010	0.010	0.000	0.000	0.000	0.000
16	A	706	LYS	1	0.855	0.934	26.539	0.170	0.170	0.000	0.000	0.000	0.000
17	A	707	LYS	1	0.862	0.923	29.107	0.114	0.114	0.000	0.000	0.000	0.000
18	A	708	ALA	0	0.044	0.027	31.180	0.001	0.001	0.000	0.000	0.000	0.000
19	A	709	ILE	0	-0.063	-0.053	33.234	0.005	0.005	0.000	0.000	0.000	0.000
20	A	710	ARG	1	0.807	0.871	35.824	0.059	0.059	0.000	0.000	0.000	0.000
21	A	711	GLU	-1	-0.828	-0.893	37.581	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	712	ARG	1	0.869	0.946	34.753	0.072	0.072	0.000	0.000	0.000	0.000
23	A	713	GLN	0	0.012	0.006	31.257	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	714	THR	0	-0.041	-0.017	28.899	0.002	0.002	0.000	0.000	0.000	0.000
25	A	715	VAL	0	-0.017	-0.013	24.218	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	716	ILE	0	-0.013	0.001	21.673	0.003	0.003	0.000	0.000	0.000	0.000
27	A	717	TYR	0	0.016	0.009	20.212	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	718	VAL	0	0.003	0.002	15.014	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	719	GLN	0	0.039	0.015	13.352	0.012	0.012	0.000	0.000	0.000	0.000
30	A	720	LEU	0	-0.024	-0.013	9.863	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	721	ARG	1	0.922	0.938	8.516	0.736	0.736	0.000	0.000	0.000	0.000
32	A	722	ASP	-1	-0.725	-0.857	3.359	-4.494	-3.687	0.030	-0.294	-0.542	-0.002
33	A	723	ALA	0	-0.031	-0.023	3.116	0.574	1.030	0.028	-0.112	-0.372	0.000
34	A	724	CYS	0	-0.059	-0.040	4.664	0.727	0.861	-0.001	-0.009	-0.123	0.000
35	A	725	GLY	0	-0.014	-0.004	6.809	0.282	0.282	0.000	0.000	0.000	0.000
36	A	726	ASP	-1	-0.893	-0.928	7.143	-0.558	-0.558	0.000	0.000	0.000	0.000
37	A	727	LEU	0	-0.052	-0.024	7.935	-0.251	-0.251	0.000	0.000	0.000	0.000
38	A	728	LEU	0	0.004	0.003	5.530	0.024	0.024	0.000	0.000	0.000	0.000
39	A	729	SER	0	-0.040	-0.019	7.176	0.109	0.109	0.000	0.000	0.000	0.000
40	A	758	THR	0	0.000	-0.025	12.119	0.017	0.017	0.000	0.000	0.000	0.000
41	A	759	SER	0	0.026	0.012	10.751	0.001	0.001	0.000	0.000	0.000	0.000
42	A	760	ASP	-1	-0.884	-0.938	7.336	-1.429	-1.429	0.000	0.000	0.000	0.000
43	A	761	VAL	0	-0.030	-0.014	10.729	-0.146	-0.146	0.000	0.000	0.000	0.000
44	A	762	GLN	0	0.007	0.004	13.373	0.065	0.065	0.000	0.000	0.000	0.000
45	A	763	ALA	0	0.018	-0.004	16.729	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	764	PHE	0	0.009	0.013	19.790	0.021	0.021	0.000	0.000	0.000	0.000
47	A	765	VAL	0	0.020	0.002	23.418	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	766	ILE	0	-0.034	0.003	26.662	0.006	0.006	0.000	0.000	0.000	0.000
49	A	767	SER	0	0.001	-0.028	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	768	PRO	0	-0.053	-0.041	33.192	0.000	0.000	0.000	0.000	0.000	0.000
51	A	769	ASP	-1	-0.819	-0.858	35.728	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	770	GLY	0	0.000	0.003	33.427	0.003	0.003	0.000	0.000	0.000	0.000
53	A	771	SER	0	-0.033	-0.032	32.607	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	772	THR	0	-0.027	-0.016	28.136	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	773	VAL	0	-0.053	-0.032	29.315	0.008	0.008	0.000	0.000	0.000	0.000
56	A	774	GLU	-1	-0.873	-0.934	26.547	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	775	VAL	0	-0.057	-0.047	22.892	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	776	THR	0	0.027	0.020	23.599	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	777	MET	0	-0.034	-0.010	17.380	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	778	THR	0	-0.009	-0.007	20.318	0.027	0.027	0.000	0.000	0.000	0.000
61	A	779	PRO	0	0.005	0.008	15.613	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	780	ARG	1	0.881	0.929	16.105	0.132	0.132	0.000	0.000	0.000	0.000
63	A	781	GLU	-1	-0.861	-0.923	15.140	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	782	ASN	0	-0.028	-0.028	12.327	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	783	GLY	0	0.055	0.039	11.124	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	784	ILE	0	-0.028	0.002	11.754	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	785	VAL	0	-0.029	-0.021	15.036	0.041	0.041	0.000	0.000	0.000	0.000
68	A	786	ALA	0	-0.002	-0.006	16.787	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	787	LEU	0	0.009	0.001	18.602	0.014	0.014	0.000	0.000	0.000	0.000
70	A	788	SER	0	0.007	-0.002	22.096	0.009	0.009	0.000	0.000	0.000	0.000
71	A	789	TYR	0	0.042	0.012	25.742	0.005	0.005	0.000	0.000	0.000	0.000
72	A	790	TYR	0	0.020	0.000	28.652	0.006	0.006	0.000	0.000	0.000	0.000
73	A	791	PRO	0	0.000	0.017	31.900	0.002	0.002	0.000	0.000	0.000	0.000
74	A	792	SER	0	0.024	0.005	34.183	0.004	0.004	0.000	0.000	0.000	0.000
75	A	793	ILE	0	0.031	0.022	37.101	0.005	0.005	0.000	0.000	0.000	0.000
76	A	794	GLU	-1	-0.747	-0.838	37.440	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	795	GLY	0	0.017	0.006	37.928	0.002	0.002	0.000	0.000	0.000	0.000
78	A	796	SER	0	-0.037	-0.041	34.090	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	797	TYR	0	-0.007	-0.019	30.403	0.003	0.003	0.000	0.000	0.000	0.000
80	A	798	THR	0	-0.045	-0.023	26.147	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	799	LEU	0	0.004	0.006	22.646	0.003	0.003	0.000	0.000	0.000	0.000
82	A	800	ASN	0	0.038	-0.008	19.996	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	801	ILE	0	0.031	0.012	16.061	0.011	0.011	0.000	0.000	0.000	0.000
84	A	802	LEU	0	-0.034	-0.002	14.920	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	803	VAL	0	0.017	-0.002	8.677	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	804	LYS	1	0.835	0.911	3.623	6.485	6.739	0.000	-0.113	-0.140	0.000
87	A	805	GLY	0	0.021	0.022	10.166	0.075	0.075	0.000	0.000	0.000	0.000
88	A	806	THR	0	-0.026	-0.005	11.706	0.119	0.119	0.000	0.000	0.000	0.000
89	A	807	PRO	0	0.013	-0.007	13.464	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	808	ILE	0	-0.040	-0.012	13.035	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	809	SER	0	-0.033	-0.036	14.565	0.096	0.096	0.000	0.000	0.000	0.000
92	A	810	GLY	0	0.001	0.000	16.478	0.009	0.009	0.000	0.000	0.000	0.000
93	A	811	CYS	0	-0.082	-0.016	18.452	0.032	0.032	0.000	0.000	0.000	0.000
94	A	812	PRO	0	0.029	0.011	19.867	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	813	THR	0	-0.025	-0.018	22.513	0.018	0.018	0.000	0.000	0.000	0.000
96	A	814	THR	0	0.050	0.026	25.320	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	815	MET	0	-0.024	0.020	27.308	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	816	ASP	-1	-0.835	-0.885	30.220	-0.101	-0.101	0.000	0.000	0.000	0.000
99	A	817	ILE	0	-0.031	0.006	32.227	0.000	0.000	0.000	0.000	0.000	0.000
100	A	818	ARG	1	0.885	0.950	34.777	0.097	0.097	0.000	0.000	0.000	0.000
101	A	819	ARG	1	0.927	0.924	39.174	0.057	0.057	0.000	0.000	0.000	0.000
102	A	820	GLY	0	0.012	0.026	40.860	0.001	0.001	0.000	0.000	0.000	0.000

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