FMO DATABASE

FMODB ID: MNRRZ

Calculation Name: 1U6L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U6L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3Z1

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	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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1134048.512422
FMO2-HF: Nuclear repulsion	1079500.685985
FMO2-HF: Total energy	-54547.826437
FMO2-MP2: Total energy	-54700.153176

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.237	-0.084	0.003	-1.035	-1.122	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.001

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	GLN	0	0.034	0.023	3.903	-2.605	-0.452	0.003	-1.035	-1.122	0.003
4	A	5	ILE	0	-0.015	-0.006	5.808	0.840	0.840	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.001	-0.005	9.538	-0.123	-0.123	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.017	0.013	12.210	0.087	0.087	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.023	-0.004	15.603	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.009	-0.006	17.549	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.014	0.003	21.227	0.021	0.021	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.011	0.029	23.191	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.034	-0.002	27.328	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.004	-0.005	29.899	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.005	-0.002	30.050	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.007	0.019	23.804	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.929	0.950	25.969	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.856	-0.910	27.766	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.039	0.034	26.001	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.031	-0.005	18.468	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.077	-0.030	23.557	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	CYS	0	0.010	0.009	26.139	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.010	-0.037	21.823	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.049	-0.024	20.939	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.054	-0.023	22.833	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.054	-0.033	24.968	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.001	0.004	19.051	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.016	0.030	20.439	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.014	-0.004	17.901	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.026	-0.023	16.176	0.023	0.023	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.022	0.009	17.159	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.840	-0.910	13.228	0.124	0.124	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.035	-0.004	17.597	0.036	0.036	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.005	-0.007	19.829	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.011	0.026	21.959	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.028	0.002	24.181	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.001	0.001	26.608	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.063	0.061	28.485	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.966	-0.980	27.740	0.096	0.096	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.061	-0.053	24.956	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.009	-0.006	24.430	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.878	-0.960	27.283	0.104	0.104	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.090	-0.051	23.245	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.013	0.011	23.763	0.018	0.018	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.894	-0.925	25.873	0.114	0.114	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.049	-0.025	27.940	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.017	0.025	30.330	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.060	-0.036	32.672	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.881	-0.938	35.178	0.057	0.057	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.059	-0.041	37.189	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.871	0.950	29.413	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.843	-0.908	31.423	0.073	0.073	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.748	0.865	29.823	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.017	-0.025	23.623	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.037	0.040	20.942	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.014	0.000	16.333	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.014	-0.009	20.375	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.802	0.875	9.840	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.018	0.003	16.366	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.018	-0.002	11.508	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.035	0.009	13.515	0.049	0.049	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.016	0.011	13.116	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.021	-0.013	8.088	0.109	0.109	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.018	-0.001	8.350	-0.335	-0.335	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.004	-0.005	10.923	0.127	0.127	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.033	0.026	12.591	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.002	-0.003	13.100	0.031	0.031	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.024	0.022	16.852	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.021	-0.021	20.291	0.023	0.023	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.742	-0.880	23.111	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.022	-0.020	26.950	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.055	0.041	24.552	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.003	-0.005	29.125	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.009	0.010	32.064	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.075	-0.055	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.039	-0.013	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.025	-0.033	27.854	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.809	-0.892	30.271	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.011	0.001	29.232	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.026	-0.012	24.542	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.828	0.886	27.001	0.030	0.030	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.041	-0.009	25.339	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.058	-0.028	20.616	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.042	0.024	22.799	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.005	0.002	18.408	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.024	-0.023	19.501	0.034	0.034	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.007	-0.005	18.909	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.049	-0.023	18.766	0.025	0.025	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.005	0.002	19.500	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.832	-0.905	21.916	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.019	-0.033	23.410	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.933	0.943	27.072	0.126	0.126	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.021	0.004	29.904	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.775	-0.874	24.821	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.016	-0.010	26.676	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.903	-0.964	27.570	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.795	0.884	25.389	0.119	0.119	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.006	-0.012	23.204	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.017	-0.017	27.181	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.045	-0.035	29.406	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.034	0.020	29.098	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.053	-0.022	24.552	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.003	0.004	29.059	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.949	-0.966	32.046	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.048	-0.028	33.985	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.015	-0.001	33.320	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.057	-0.030	33.634	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.023	0.013	33.405	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.041	-0.033	32.240	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.050	-0.017	31.970	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.017	-0.004	32.965	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.001	0.025	30.438	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.011	0.012	33.104	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.042	-0.007	32.799	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.016	0.003	30.355	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.035	-0.031	30.750	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.035	-0.014	26.216	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.029	0.024	27.214	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.046	0.043	28.941	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.100	-0.069	29.490	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.022	0.006	25.647	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.077	0.041	28.563	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.035	-0.022	28.005	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.017	0.017	26.948	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.006	0.011	28.849	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.649	-0.801	26.792	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.838	0.908	30.083	0.041	0.041	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.111	-0.049	27.700	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.013	0.014	29.778	0.008	0.008	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.025	-0.017	23.335	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.011	0.016	26.204	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.017	-0.040	20.780	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.059	-0.030	23.487	0.012	0.012	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.006	0.019	23.662	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.048	-0.044	23.198	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.021	0.024	23.846	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.838	-0.928	22.435	-0.291	-0.291	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.077	-0.037	23.525	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.889	-0.936	27.397	-0.146	-0.146	0.000	0.000	0.000	0.000

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