FMO DATABASE

FMODB ID: 223ZR

Calculation Name: 1UB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UB9

Chain ID: A

ChEMBL ID:

UniProt ID: O58788

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-727106.636365
FMO2-HF: Nuclear repulsion	687321.626846
FMO2-HF: Total energy	-39785.009519
FMO2-MP2: Total energy	-39900.983658

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:1:MET)

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

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.
-1.824	3.428	1.556	-1.94	-4.87	-0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.008

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	3	GLU	-1	-0.809	-0.913	3.220	-5.285	-2.484	-0.001	-1.215	-1.586	-0.004
4	A	4	LEU	0	-0.018	-0.002	2.414	-0.377	0.935	1.521	-0.536	-2.297	-0.002
5	A	5	LYS	1	0.949	0.954	3.205	2.364	3.308	0.038	-0.179	-0.804	0.001
6	A	6	GLU	-1	-0.933	-0.950	5.297	-0.529	-0.429	-0.001	-0.004	-0.095	0.000
7	A	7	ILE	0	0.005	0.010	7.904	0.380	0.380	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.049	-0.029	5.384	0.081	0.176	-0.001	-0.006	-0.088	0.000
9	A	9	LYS	1	0.919	0.966	8.969	0.799	0.799	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	0.024	11.219	0.113	0.113	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.028	0.009	13.881	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.067	-0.039	16.150	0.045	0.045	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.032	-0.012	17.265	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.074	0.049	15.062	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.059	-0.024	15.941	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.090	0.035	17.900	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.019	0.017	20.063	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.870	0.927	20.624	0.176	0.176	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.043	0.043	17.473	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.057	0.028	21.193	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.026	-0.017	24.128	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.034	-0.011	22.901	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.017	0.014	20.784	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.031	-0.016	24.830	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.004	-0.018	28.222	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.013	0.016	22.804	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.031	-0.013	27.371	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.930	0.960	30.015	0.105	0.105	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.845	0.957	31.268	0.125	0.125	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.955	0.947	32.622	0.078	0.078	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.014	0.015	34.666	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.025	-0.008	36.359	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.077	0.029	34.247	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.009	-0.019	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.005	-0.005	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.038	0.027	31.370	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.037	-0.029	33.305	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.935	0.966	34.681	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.021	0.000	32.988	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.051	-0.031	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.926	-0.946	30.587	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.018	0.025	28.037	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.034	0.009	32.135	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.036	-0.009	33.480	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.048	0.026	34.466	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.025	0.004	29.257	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	0.013	29.603	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.895	30.666	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.015	-0.006	28.913	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.020	0.006	23.780	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.011	0.008	27.008	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.907	0.927	29.442	0.075	0.075	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.078	-0.026	23.381	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.022	0.006	23.489	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.805	-0.874	26.121	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.908	0.956	25.980	0.124	0.124	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.066	-0.042	23.385	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.061	0.041	25.237	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	0.017	21.910	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.017	-0.024	26.224	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.923	0.976	29.506	0.106	0.106	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.080	-0.066	33.059	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.003	-0.013	35.772	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.880	0.941	39.536	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.032	0.015	42.404	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.005	-0.023	44.907	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.005	0.047	48.278	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.857	-0.967	50.294	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.915	0.944	48.351	0.043	0.043	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.019	-0.008	47.126	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.955	0.987	42.637	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.018	0.022	37.638	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.047	-0.004	37.277	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.035	0.018	31.456	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.872	-0.942	33.491	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.015	0.020	25.671	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.025	-0.031	28.455	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.816	-0.928	28.103	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.029	0.023	22.241	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.045	0.010	23.962	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.091	-0.055	23.515	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.918	-0.964	22.171	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.860	-0.915	19.390	-0.360	-0.360	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.016	-0.006	18.463	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.947	0.971	18.627	0.165	0.165	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.913	0.965	15.763	0.282	0.282	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.039	0.016	12.642	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.033	-0.036	13.995	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.050	-0.026	14.636	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.034	0.018	9.942	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	-0.021	9.799	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.889	0.957	11.603	0.294	0.294	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.037	0.030	9.316	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.012	-0.008	6.318	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.046	-0.031	8.226	0.139	0.139	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.909	-0.964	11.549	-0.241	-0.241	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.023	0.000	8.621	0.053	0.053	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.103	-0.057	8.731	0.112	0.112	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.927	-0.939	10.919	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.082	-0.038	14.121	0.037	0.037	0.000	0.000	0.000	0.000

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