FMO DATABASE

FMODB ID: LNQR9

Calculation Name: 3CUQ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: D

ChEMBL ID:

UniProt ID: Q96H20

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	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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-781988.080495
FMO2-HF: Nuclear repulsion	741057.722543
FMO2-HF: Total energy	-40930.357952
FMO2-MP2: Total energy	-41048.956635

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(D:5:PHE)

Summations of interaction energy for fragment #1(D:5:PHE)

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.
-20.232	-16.743	13.313	-6.171	-10.63	0.058

Interaction energy analysis for fragmet #1(D:5:PHE)

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 : -0.015

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	D	7	TRP	0	-0.028	-0.018	3.849	-0.458	0.757	-0.005	-0.446	-0.764	0.002
4	D	8	PRO	0	0.058	0.034	5.838	0.350	0.350	0.000	0.000	0.000	0.000
5	D	9	TRP	0	0.032	0.000	8.180	-0.078	-0.078	0.000	0.000	0.000	0.000
6	D	10	GLN	0	0.043	0.020	11.409	-0.031	-0.031	0.000	0.000	0.000	0.000
7	D	11	TYR	0	-0.024	-0.036	9.049	-0.014	-0.014	0.000	0.000	0.000	0.000
8	D	12	ARG	1	0.944	0.966	9.707	0.622	0.622	0.000	0.000	0.000	0.000
9	D	13	PHE	0	0.005	0.000	13.826	0.033	0.033	0.000	0.000	0.000	0.000
10	D	14	PRO	0	0.049	0.010	16.436	0.014	0.014	0.000	0.000	0.000	0.000
11	D	15	PRO	0	-0.011	-0.011	18.583	0.004	0.004	0.000	0.000	0.000	0.000
12	D	16	PHE	0	-0.003	0.014	11.157	0.026	0.026	0.000	0.000	0.000	0.000
13	D	17	PHE	0	-0.003	-0.008	12.480	0.023	0.023	0.000	0.000	0.000	0.000
14	D	18	THR	0	-0.009	0.001	17.412	0.004	0.004	0.000	0.000	0.000	0.000
15	D	19	LEU	0	-0.012	0.032	20.633	0.007	0.007	0.000	0.000	0.000	0.000
16	D	20	GLN	0	0.009	-0.024	21.164	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	21	PRO	0	0.028	0.012	23.509	0.011	0.011	0.000	0.000	0.000	0.000
18	D	22	ASN	0	0.034	0.037	26.321	0.010	0.010	0.000	0.000	0.000	0.000
19	D	23	VAL	0	0.061	0.017	25.361	0.002	0.002	0.000	0.000	0.000	0.000
20	D	24	ASP	-1	-0.817	-0.900	24.944	0.056	0.056	0.000	0.000	0.000	0.000
21	D	25	THR	0	-0.086	-0.054	21.944	0.008	0.008	0.000	0.000	0.000	0.000
22	D	26	ARG	1	0.925	0.951	20.923	-0.026	-0.026	0.000	0.000	0.000	0.000
23	D	27	GLN	0	0.031	0.036	20.147	0.006	0.006	0.000	0.000	0.000	0.000
24	D	28	LYS	1	0.982	0.987	17.257	-0.058	-0.058	0.000	0.000	0.000	0.000
25	D	29	GLN	0	-0.056	-0.031	16.467	0.031	0.031	0.000	0.000	0.000	0.000
26	D	30	LEU	0	0.023	-0.011	15.544	0.017	0.017	0.000	0.000	0.000	0.000
27	D	31	ALA	0	-0.017	-0.003	15.513	0.034	0.034	0.000	0.000	0.000	0.000
28	D	32	ALA	0	-0.021	-0.013	12.246	0.078	0.078	0.000	0.000	0.000	0.000
29	D	33	TRP	0	-0.006	-0.007	10.627	0.080	0.080	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.027	-0.002	10.946	0.030	0.030	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.042	-0.039	9.277	0.182	0.182	0.000	0.000	0.000	0.000
32	D	36	LEU	0	0.021	0.020	5.416	0.407	0.407	0.000	0.000	0.000	0.000
33	D	37	VAL	0	0.021	0.011	6.115	0.207	0.207	0.000	0.000	0.000	0.000
34	D	38	LEU	0	0.008	0.007	8.055	-0.069	-0.069	0.000	0.000	0.000	0.000
35	D	39	SER	0	-0.049	-0.009	3.780	1.386	1.893	0.063	-0.205	-0.365	0.000
36	D	40	PHE	0	0.027	-0.002	3.129	-1.280	0.122	0.143	-0.587	-0.959	-0.004
37	D	41	CYS	0	-0.038	-0.015	4.266	-0.706	-0.638	-0.001	-0.001	-0.065	0.000
38	D	42	ARG	1	0.916	0.979	2.055	-20.683	-20.808	13.110	-4.844	-8.141	0.060
39	D	43	LEU	0	-0.061	-0.037	3.677	-0.058	0.345	0.004	-0.087	-0.319	0.000
40	D	44	HIS	0	0.033	0.007	5.225	0.128	0.147	-0.001	-0.001	-0.017	0.000
41	D	45	LYS	1	0.893	0.976	7.589	-0.805	-0.805	0.000	0.000	0.000	0.000
42	D	46	GLN	0	-0.004	-0.016	9.472	0.023	0.023	0.000	0.000	0.000	0.000
43	D	47	SER	0	-0.001	-0.010	10.805	0.002	0.002	0.000	0.000	0.000	0.000
44	D	48	SER	0	-0.077	-0.052	12.956	0.005	0.005	0.000	0.000	0.000	0.000
45	D	49	MET	0	-0.010	0.019	12.325	-0.039	-0.039	0.000	0.000	0.000	0.000
46	D	50	THR	0	0.068	0.048	17.505	0.015	0.015	0.000	0.000	0.000	0.000
47	D	51	VAL	0	-0.017	-0.016	18.128	-0.011	-0.011	0.000	0.000	0.000	0.000
48	D	52	MET	0	0.047	-0.019	18.787	-0.015	-0.015	0.000	0.000	0.000	0.000
49	D	53	GLU	-1	-0.923	-0.960	16.557	-0.064	-0.064	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.020	0.007	14.047	-0.036	-0.036	0.000	0.000	0.000	0.000
51	D	55	GLN	0	-0.045	-0.004	14.631	-0.030	-0.030	0.000	0.000	0.000	0.000
52	D	56	GLU	-1	-0.897	-0.946	16.577	-0.212	-0.212	0.000	0.000	0.000	0.000
53	D	57	SER	0	0.005	0.012	10.976	-0.082	-0.082	0.000	0.000	0.000	0.000
54	D	58	PRO	0	0.056	0.009	8.723	0.004	0.004	0.000	0.000	0.000	0.000
55	D	59	LEU	0	-0.053	0.016	7.814	-0.094	-0.094	0.000	0.000	0.000	0.000
56	D	60	PHE	0	0.018	-0.006	8.919	0.099	0.099	0.000	0.000	0.000	0.000
57	D	61	ASN	0	-0.035	-0.018	12.256	0.036	0.036	0.000	0.000	0.000	0.000
58	D	62	ASN	0	0.009	0.019	12.600	-0.067	-0.067	0.000	0.000	0.000	0.000
59	D	63	VAL	0	0.039	0.012	13.824	0.045	0.045	0.000	0.000	0.000	0.000
60	D	64	LYS	1	0.921	0.963	15.436	0.371	0.371	0.000	0.000	0.000	0.000
61	D	65	LEU	0	-0.035	0.002	15.374	0.033	0.033	0.000	0.000	0.000	0.000
62	D	66	GLN	0	0.025	-0.005	17.622	0.021	0.021	0.000	0.000	0.000	0.000
63	D	67	ARG	1	0.901	0.952	18.097	0.148	0.148	0.000	0.000	0.000	0.000
64	D	68	LYS	1	1.045	1.033	16.511	0.120	0.120	0.000	0.000	0.000	0.000
65	D	69	LEU	0	-0.010	-0.004	14.619	0.022	0.022	0.000	0.000	0.000	0.000
66	D	70	PRO	0	-0.004	0.009	17.549	0.002	0.002	0.000	0.000	0.000	0.000
67	D	71	VAL	0	0.094	0.030	20.376	0.010	0.010	0.000	0.000	0.000	0.000
68	D	72	GLU	-1	-0.933	-0.964	21.641	-0.001	-0.001	0.000	0.000	0.000	0.000
69	D	73	SER	0	-0.011	-0.025	19.846	0.013	0.013	0.000	0.000	0.000	0.000
70	D	74	ILE	0	-0.028	0.004	16.344	0.016	0.016	0.000	0.000	0.000	0.000
71	D	75	GLN	0	0.034	-0.001	18.669	0.031	0.031	0.000	0.000	0.000	0.000
72	D	76	ILE	0	-0.049	-0.005	21.014	0.013	0.013	0.000	0.000	0.000	0.000
73	D	77	VAL	0	0.000	-0.007	14.416	0.017	0.017	0.000	0.000	0.000	0.000
74	D	78	LEU	0	0.034	0.013	15.880	0.034	0.034	0.000	0.000	0.000	0.000
75	D	79	GLU	-1	-0.850	-0.896	18.310	0.126	0.126	0.000	0.000	0.000	0.000
76	D	80	GLU	-1	-0.965	-1.004	18.471	0.139	0.139	0.000	0.000	0.000	0.000
77	D	81	LEU	0	-0.021	-0.012	13.010	0.032	0.032	0.000	0.000	0.000	0.000
78	D	82	ARG	1	0.882	0.936	17.149	-0.103	-0.103	0.000	0.000	0.000	0.000
79	D	83	LYS	1	0.848	0.943	19.958	-0.114	-0.114	0.000	0.000	0.000	0.000
80	D	84	LYS	1	0.951	0.979	15.431	-0.352	-0.352	0.000	0.000	0.000	0.000
81	D	85	GLY	0	0.000	0.005	18.900	0.025	0.025	0.000	0.000	0.000	0.000
82	D	86	ASN	0	-0.008	-0.039	13.116	-0.005	-0.005	0.000	0.000	0.000	0.000
83	D	87	LEU	0	-0.010	-0.013	15.719	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	88	GLU	-1	-0.922	-0.943	18.428	0.149	0.149	0.000	0.000	0.000	0.000
85	D	89	TRP	0	-0.048	-0.008	21.238	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	90	LEU	0	0.015	0.008	21.545	0.002	0.002	0.000	0.000	0.000	0.000
87	D	91	ASP	-1	-0.842	-0.924	25.121	0.042	0.042	0.000	0.000	0.000	0.000
88	D	92	LYS	1	0.932	0.947	27.970	-0.062	-0.062	0.000	0.000	0.000	0.000
89	D	93	SER	0	-0.008	0.008	29.893	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	94	LYS	1	0.888	0.959	25.748	-0.058	-0.058	0.000	0.000	0.000	0.000
91	D	95	SER	0	-0.004	-0.032	24.682	-0.010	-0.010	0.000	0.000	0.000	0.000
92	D	96	SER	0	0.049	0.030	21.588	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	97	PHE	0	-0.044	-0.024	15.043	0.009	0.009	0.000	0.000	0.000	0.000
94	D	98	LEU	0	0.050	0.033	17.283	-0.005	-0.005	0.000	0.000	0.000	0.000
95	D	99	ILE	0	-0.021	-0.004	11.344	0.011	0.011	0.000	0.000	0.000	0.000
96	D	100	MET	0	-0.002	0.008	13.665	0.001	0.001	0.000	0.000	0.000	0.000
97	D	101	TRP	0	0.023	0.024	6.694	0.041	0.041	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:5:PHE)