FMO DATABASE

FMODB ID: VQLJ1

Calculation Name: 3UID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UID

Chain ID: A

ChEMBL ID:

UniProt ID: A0R731

Base Structure: X-ray

Registration Date: 2023-09-23

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1576616.229887
FMO2-HF: Nuclear repulsion	1514473.211289
FMO2-HF: Total energy	-62143.018598
FMO2-MP2: Total energy	-62327.220129

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-22.964	-16.156	15.462	-10.054	-12.216	-0.081

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.014

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	4	THR	0	-0.099	-0.067	3.723	-1.601	0.300	0.004	-0.896	-1.009	0.002
4	A	5	ASP	-1	-0.930	-0.969	5.657	0.181	0.181	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.038	-0.019	8.975	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.871	0.935	11.558	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.032	0.019	15.332	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.833	-0.882	18.302	0.066	0.066	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.009	-0.011	21.001	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.945	-0.971	24.580	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.087	-0.063	22.597	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.017	0.007	23.968	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.015	-0.021	19.229	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.010	0.000	14.523	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.010	-0.002	13.290	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.004	-0.008	8.175	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.013	-0.008	8.298	0.057	0.057	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.055	0.031	3.704	-1.201	-0.711	0.013	-0.192	-0.312	0.001
19	A	20	GLU	-1	-0.773	-0.846	3.427	-0.974	-0.104	0.024	-0.269	-0.625	0.001
20	A	21	PHE	0	0.039	0.030	2.494	-1.940	0.329	1.476	-1.240	-2.505	-0.012
21	A	22	ALA	0	0.018	0.004	4.548	-0.741	-0.620	-0.001	-0.013	-0.107	0.000
22	A	23	ALA	0	-0.025	-0.020	6.308	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.032	0.024	9.625	0.134	0.134	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.092	0.054	12.033	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.005	-0.007	13.181	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.823	0.911	10.867	0.040	0.040	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.023	0.018	7.518	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.009	0.009	10.793	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.043	-0.035	14.192	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.059	-0.014	9.624	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.049	0.017	9.272	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.010	-0.002	15.475	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.794	-0.877	17.368	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.023	0.009	17.565	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.764	0.849	19.045	0.036	0.036	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.006	-0.013	13.944	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.016	0.033	13.859	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.773	-0.846	14.610	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.801	0.892	13.082	0.227	0.227	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.062	-0.034	9.751	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	TRP	0	0.043	0.003	11.083	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.057	0.051	13.518	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.022	0.003	12.147	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.039	-0.044	14.117	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.074	-0.044	15.752	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.034	-0.002	15.479	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.007	0.000	16.794	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.049	0.040	17.179	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.082	-0.051	19.108	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.001	0.006	18.343	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.045	-0.012	21.500	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.877	-0.904	25.300	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.060	-0.065	19.342	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.889	-0.937	24.320	0.024	0.024	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.004	0.027	18.970	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.906	0.930	23.143	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.022	-0.010	26.136	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.038	-0.013	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.027	0.032	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.806	0.875	25.562	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.004	0.001	20.015	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.014	-0.023	23.343	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.034	-0.031	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.021	0.003	21.557	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.008	0.000	14.143	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.044	-0.013	18.323	0.009	0.009	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.055	0.025	17.716	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.038	0.013	16.010	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	ASH	0	-0.097	-0.091	17.957	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.014	-0.009	20.899	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.897	-0.904	22.476	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.783	0.886	22.357	0.031	0.031	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.010	-0.004	17.358	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.013	-0.005	22.838	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.050	0.026	22.596	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.030	-0.009	23.390	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.028	-0.016	15.451	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.834	-0.920	23.032	0.016	0.016	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.013	0.008	21.600	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.025	-0.024	24.347	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.005	-0.007	23.873	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.050	-0.031	21.313	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.965	-0.973	21.302	0.107	0.107	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.859	-0.907	19.419	0.092	0.092	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.078	-0.050	16.200	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.029	-0.018	15.988	0.019	0.019	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.013	-0.026	16.466	0.031	0.031	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.016	-0.009	15.315	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.007	-0.007	18.936	0.012	0.012	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.021	-0.003	16.646	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.026	0.022	22.171	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.808	-0.913	20.125	0.022	0.022	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.013	0.018	22.680	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.037	0.025	20.242	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.011	-0.009	24.787	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.836	-0.913	27.024	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.861	-0.925	28.453	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.975	-0.984	29.796	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.037	-0.026	25.054	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.064	-0.040	29.282	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.008	-0.014	29.462	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.020	-0.005	27.749	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.040	-0.018	27.244	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.903	-0.956	30.234	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.022	0.002	24.721	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.042	-0.014	28.303	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.021	-0.017	25.783	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.019	0.012	21.113	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.039	-0.046	22.748	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.040	-0.022	17.720	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.022	-0.006	18.044	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.016	0.018	13.287	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.002	0.008	13.947	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.035	-0.015	10.505	0.082	0.082	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.015	-0.012	11.861	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.836	-0.917	11.405	0.334	0.334	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.042	-0.035	8.880	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.896	-0.936	9.467	0.339	0.339	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.061	-0.026	11.467	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.041	-0.006	8.143	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.017	-0.044	7.537	-0.162	-0.162	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.784	0.884	6.960	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.012	-0.009	7.362	-0.298	-0.298	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.000	-0.008	8.722	0.092	0.092	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.030	-0.028	7.341	0.038	0.038	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.021	0.007	12.771	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.062	0.045	16.136	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.021	-0.019	18.157	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.021	0.001	18.416	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.004	0.002	24.251	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.068	-0.072	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.046	0.027	26.394	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.845	-0.898	26.077	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.010	0.008	26.570	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.027	-0.005	19.835	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.089	-0.059	21.890	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.020	0.012	22.919	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.026	0.001	18.947	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.057	-0.037	17.210	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.891	-0.936	19.059	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.091	-0.031	20.890	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.053	0.037	17.232	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.032	-0.014	14.824	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.031	0.008	11.235	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.917	-0.948	10.606	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.033	0.018	10.720	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.010	0.004	9.844	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.016	-0.029	6.378	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.063	-0.022	5.972	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.037	0.015	7.723	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.015	-0.004	2.357	-0.409	-0.127	1.105	-0.587	-0.800	0.001
152	A	153	ASN	0	0.021	-0.004	3.637	-1.231	-0.442	0.014	-0.201	-0.601	-0.001
153	A	154	GLN	0	-0.055	-0.018	4.539	-0.042	-0.018	-0.001	-0.006	-0.017	0.000
154	A	155	ILE	0	0.003	0.010	5.400	0.063	0.063	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.811	-0.903	1.872	-15.787	-15.782	12.829	-6.629	-6.205	-0.073
156	A	157	ALA	0	-0.037	-0.022	4.710	0.489	0.546	-0.001	-0.021	-0.035	0.000
157	A	158	LEU	0	-0.039	-0.015	8.228	0.182	0.182	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.047	-0.021	5.455	0.195	0.195	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.022	-0.010	8.707	0.100	0.100	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.003	-0.004	10.639	0.020	0.020	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.079	-0.031	12.516	0.044	0.044	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.039	0.030	11.905	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.036	-0.016	8.443	0.143	0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)