FMO DATABASE

FMODB ID: VQKL1

Calculation Name: 1UFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFB

Chain ID: A

ChEMBL ID:

UniProt ID: P83963

Base Structure: X-ray

Registration Date: 2023-09-22

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1079351.671339
FMO2-HF: Nuclear repulsion	1030457.964632
FMO2-HF: Total energy	-48893.706707
FMO2-MP2: Total energy	-49039.039802

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.
-32.774	-35.658	24.411	-8.912	-12.616	0.055

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 : 0.084 / q_NPA : 0.063

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	3	ARG	1	0.909	0.943	3.251	-0.632	1.547	0.001	-1.020	-1.160	0.003
4	A	4	ALA	0	0.048	0.050	2.265	0.119	1.361	1.034	-0.840	-1.436	0.000
5	A	5	ARG	1	0.902	0.902	2.245	-24.111	-32.748	22.423	-6.426	-7.360	0.058
6	A	6	ASP	-1	-0.736	-0.849	4.778	-0.157	-0.064	-0.001	-0.018	-0.074	0.000
7	A	7	TRP	0	-0.023	-0.004	7.141	0.141	0.141	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.027	0.016	6.252	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.981	-0.985	8.564	1.725	1.725	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.070	-0.033	10.794	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.009	0.013	11.616	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.894	0.935	7.671	-0.880	-0.880	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.005	-0.004	14.076	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.004	0.005	16.509	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.040	0.021	16.432	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.929	0.962	15.282	-0.353	-0.353	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.009	0.003	20.190	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.019	0.006	21.605	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	-0.007	21.014	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.013	-0.003	24.211	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.050	-0.041	25.944	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.026	-0.001	27.270	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.038	-0.014	28.772	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.042	-0.019	29.749	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	0.000	32.111	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.934	-0.958	30.787	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.009	-0.013	30.052	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.051	0.035	29.430	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.000	-0.018	26.609	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.031	0.022	25.801	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.025	0.001	24.613	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.048	-0.008	23.751	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.030	-0.012	22.141	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.056	0.030	20.368	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.030	0.018	19.507	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.072	-0.056	18.895	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.037	-0.014	16.061	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.060	0.023	14.673	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.735	-0.830	14.474	-0.585	-0.585	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.030	-0.023	13.050	-0.142	-0.142	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.033	0.017	10.288	-0.186	-0.186	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.048	0.021	9.390	-0.341	-0.341	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.784	0.897	10.452	0.460	0.460	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.013	-0.002	7.216	-0.292	-0.292	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.009	0.000	5.996	-1.052	-1.052	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.787	0.855	6.926	0.971	0.971	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	0.013	5.684	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.016	2.844	-1.923	-1.081	0.319	-0.313	-0.849	-0.002
49	A	49	ARG	1	0.772	0.874	3.903	1.955	2.250	0.000	-0.005	-0.290	0.000
50	A	50	GLY	0	-0.012	-0.001	5.680	0.707	0.707	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.029	0.033	7.435	0.404	0.404	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.004	-0.002	9.588	-0.216	-0.216	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.012	0.012	11.926	0.134	0.134	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.006	-0.022	14.132	0.056	0.056	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.015	17.164	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.798	0.855	18.720	0.371	0.371	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.005	0.012	20.902	0.032	0.032	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.032	0.004	17.451	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.007	0.003	18.406	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.851	-0.908	20.075	-0.518	-0.518	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.075	-0.030	14.476	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.008	0.007	14.872	-0.153	-0.153	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	0.008	16.503	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.910	-0.947	16.287	-0.782	-0.782	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.118	-0.061	10.810	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.027	-0.017	10.888	0.091	0.091	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.893	-0.943	14.060	-0.608	-0.608	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.891	-0.915	11.772	-1.501	-1.501	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.066	-0.031	10.822	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.908	-0.952	13.636	-0.493	-0.493	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.013	-0.015	15.435	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.023	0.018	17.168	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.811	-0.936	20.225	-0.365	-0.365	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.869	-0.934	21.013	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.011	16.037	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.013	0.016	20.104	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.935	22.187	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.017	0.007	20.903	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.005	-0.021	20.104	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.841	0.921	21.743	0.334	0.334	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.025	-0.006	25.295	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.001	-0.012	20.106	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.767	-0.870	22.171	-0.401	-0.401	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.848	0.930	24.596	0.240	0.240	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.027	-0.008	25.184	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.021	0.031	22.905	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.019	-0.001	25.649	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.041	0.005	29.115	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.006	0.017	27.772	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.843	0.917	26.825	0.192	0.192	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.016	0.006	29.411	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.010	-0.020	34.324	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.903	-0.939	36.847	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.015	0.012	34.406	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.795	0.884	34.297	0.119	0.119	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.026	0.020	39.005	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.051	0.021	42.254	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.013	-0.004	41.932	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.040	0.020	38.760	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.048	0.016	34.301	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.051	0.000	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.874	0.938	35.632	0.072	0.072	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.098	-0.047	36.122	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.030	0.033	31.599	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.022	-0.027	33.722	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.882	0.917	32.115	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.000	-0.005	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.768	-0.868	30.331	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.021	0.005	27.684	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.836	-0.919	26.280	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.887	-0.929	25.596	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.023	-0.019	24.517	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.043	-0.037	21.777	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.875	-0.928	20.732	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.067	-0.037	20.595	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	-0.004	18.128	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.009	-0.008	14.628	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.871	0.927	15.696	0.221	0.221	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.014	0.003	14.033	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.017	-0.023	11.255	-0.135	-0.135	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.005	0.006	10.793	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.050	0.038	11.389	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.011	-0.019	7.575	-0.218	-0.218	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.929	-0.974	6.788	-0.329	-0.329	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.892	-0.928	6.852	-0.774	-0.774	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.791	0.901	8.252	0.811	0.811	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.116	-0.043	2.508	-2.827	-1.725	0.635	-0.290	-1.447	-0.004

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