FMO DATABASE

FMODB ID: 98LL2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1133094.130566
FMO2-HF: Nuclear repulsion	1078547.348814
FMO2-HF: Total energy	-54546.781752
FMO2-MP2: Total energy	-54699.180084

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.
-2.878	-0.532	-0.01	-1.127	-1.209	0.004

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 : 0.006 / q_NPA : -0.013

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	0.054	0.041	3.796	-3.109	-0.763	-0.010	-1.127	-1.209	0.004
4	A	5	ILE	0	-0.024	-0.012	5.802	0.688	0.688	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.003	-0.007	9.465	-0.131	-0.131	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.024	0.008	11.900	0.086	0.086	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.042	0.009	15.776	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.002	-0.005	17.568	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.003	-0.013	21.271	0.019	0.019	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.045	0.057	23.327	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.010	0.004	27.563	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.007	0.002	29.834	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.014	0.004	30.335	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.038	0.035	24.183	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.933	0.970	26.131	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.853	-0.925	27.497	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.026	0.036	26.045	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.015	-0.017	18.760	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.064	-0.019	23.938	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	CYS	0	0.027	0.026	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.009	-0.048	21.763	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.029	-0.019	21.229	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.060	-0.023	23.108	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.035	-0.029	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.030	-0.002	19.379	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.028	0.010	20.648	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.001	-0.015	17.745	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.005	-0.006	16.623	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.031	0.026	17.301	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.892	-0.944	13.263	0.147	0.147	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.018	-0.002	17.736	0.033	0.033	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.011	-0.014	19.914	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.033	0.033	22.049	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.002	-0.010	24.278	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.023	-0.007	26.574	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.113	0.078	28.425	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.992	-0.984	28.117	0.098	0.098	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.064	-0.061	25.274	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.029	-0.016	24.816	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.853	-0.935	27.786	0.109	0.109	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.070	-0.061	23.261	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.032	-0.003	23.880	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.908	-0.940	26.261	0.126	0.126	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.037	-0.022	28.209	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.001	0.013	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.067	-0.039	33.003	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.879	-0.931	35.630	0.061	0.061	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.024	-0.039	36.590	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.842	0.928	29.860	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.871	-0.921	31.471	0.077	0.077	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.791	0.884	29.925	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.004	-0.029	23.833	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.036	0.046	21.102	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.019	-0.010	16.330	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.019	0.022	19.933	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.834	0.894	9.409	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.007	0.012	16.513	0.015	0.015	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.025	-0.014	11.601	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.035	-0.001	13.441	0.044	0.044	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.001	0.008	13.181	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.003	0.000	8.001	0.085	0.085	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.033	-0.016	8.702	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.011	-0.008	11.168	0.116	0.116	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.015	0.032	12.679	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.005	0.013	13.271	0.030	0.030	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.006	0.013	16.837	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.022	-0.029	20.462	0.024	0.024	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.783	-0.900	23.105	0.018	0.018	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.012	-0.026	26.943	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.034	0.028	24.858	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.003	0.002	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.011	0.006	31.888	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.056	-0.039	28.302	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.006	0.007	31.821	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.014	-0.017	28.040	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.886	-0.935	30.505	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.011	-0.007	29.505	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.017	0.002	24.594	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.908	0.916	26.811	0.027	0.027	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.083	-0.027	25.743	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.050	-0.018	20.716	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.057	0.024	22.900	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.025	-0.002	18.544	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.013	-0.001	19.654	0.025	0.025	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.035	-0.028	18.976	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.048	-0.021	18.513	0.021	0.021	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.045	0.027	19.336	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.870	-0.925	21.912	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.053	-0.016	23.463	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.925	0.961	27.178	0.125	0.125	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.007	0.011	30.069	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.781	-0.879	24.924	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.008	0.005	26.712	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.943	-0.993	27.607	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.815	0.895	25.423	0.124	0.124	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.012	-0.011	23.319	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.016	-0.010	27.469	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.055	-0.047	29.573	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.035	0.025	28.664	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.056	-0.031	24.450	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.002	0.011	29.031	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.954	-0.970	31.908	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.032	-0.023	34.067	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.043	-0.012	33.488	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.066	-0.033	33.654	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.053	0.014	33.487	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.049	-0.024	32.206	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.041	-0.017	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.006	-0.025	32.955	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.016	0.031	30.260	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.001	0.012	32.739	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.044	-0.005	32.681	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.015	0.007	30.564	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.030	-0.031	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.037	-0.008	26.401	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.014	0.008	27.270	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.037	0.033	28.902	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.102	-0.069	29.162	0.017	0.017	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.022	0.001	25.685	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.068	0.034	28.309	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.039	-0.020	27.977	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.011	0.016	27.095	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.000	0.019	28.779	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.643	-0.792	26.924	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.902	0.947	30.212	0.036	0.036	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.116	-0.068	28.041	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.043	-0.024	29.245	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.005	-0.003	23.545	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.002	0.003	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.007	-0.025	20.632	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.056	-0.028	23.357	0.010	0.010	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.016	0.031	23.740	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.061	-0.044	23.052	0.028	0.028	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.036	-0.011	23.714	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.877	-0.945	22.658	-0.285	-0.285	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.063	-0.032	23.183	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.875	-0.919	26.818	-0.151	-0.151	0.000	0.000	0.000	0.000

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