FMO DATABASE

FMODB ID: MNRZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-787519.813333
FMO2-HF: Nuclear repulsion	746588.145051
FMO2-HF: Total energy	-40931.668282
FMO2-MP2: Total energy	-41050.197596

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.
-29.821	-33.352	31.875	-11.409	-16.933	0.083

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 : 0.036 / q_NPA : 0.022

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	-0.007	0.004	3.736	-1.386	0.125	0.010	-0.693	-0.828	0.004
4	D	8	PRO	0	0.056	0.034	4.674	0.934	1.070	-0.001	-0.010	-0.125	0.000
5	D	9	TRP	0	0.028	0.010	7.666	0.062	0.062	0.000	0.000	0.000	0.000
6	D	10	GLN	0	0.054	0.020	10.478	-0.099	-0.099	0.000	0.000	0.000	0.000
7	D	11	TYR	0	-0.011	-0.018	8.566	0.022	0.022	0.000	0.000	0.000	0.000
8	D	12	ARG	1	0.879	0.925	9.194	1.856	1.856	0.000	0.000	0.000	0.000
9	D	13	PHE	0	0.040	0.022	13.680	0.117	0.117	0.000	0.000	0.000	0.000
10	D	14	PRO	0	0.029	0.005	16.043	0.021	0.021	0.000	0.000	0.000	0.000
11	D	15	PRO	0	0.012	0.005	18.317	0.014	0.014	0.000	0.000	0.000	0.000
12	D	16	PHE	0	0.015	0.016	10.384	0.062	0.062	0.000	0.000	0.000	0.000
13	D	17	PHE	0	-0.016	0.008	12.258	0.035	0.035	0.000	0.000	0.000	0.000
14	D	18	THR	0	-0.035	-0.025	16.869	0.044	0.044	0.000	0.000	0.000	0.000
15	D	19	LEU	0	0.015	0.029	19.446	-0.008	-0.008	0.000	0.000	0.000	0.000
16	D	20	GLN	0	0.011	0.004	20.240	0.032	0.032	0.000	0.000	0.000	0.000
17	D	21	PRO	0	0.059	0.034	22.633	0.022	0.022	0.000	0.000	0.000	0.000
18	D	22	ASN	0	0.020	0.009	25.091	0.007	0.007	0.000	0.000	0.000	0.000
19	D	23	VAL	0	0.065	0.031	24.126	-0.010	-0.010	0.000	0.000	0.000	0.000
20	D	24	ASP	-1	-0.801	-0.890	23.187	-0.062	-0.062	0.000	0.000	0.000	0.000
21	D	25	THR	0	-0.046	-0.048	20.444	-0.013	-0.013	0.000	0.000	0.000	0.000
22	D	26	ARG	1	0.873	0.933	19.390	0.050	0.050	0.000	0.000	0.000	0.000
23	D	27	GLN	0	0.017	0.006	18.911	-0.004	-0.004	0.000	0.000	0.000	0.000
24	D	28	LYS	1	0.921	0.961	16.789	0.118	0.118	0.000	0.000	0.000	0.000
25	D	29	GLN	0	-0.044	-0.024	14.985	0.012	0.012	0.000	0.000	0.000	0.000
26	D	30	LEU	0	0.037	0.012	14.127	-0.034	-0.034	0.000	0.000	0.000	0.000
27	D	31	ALA	0	0.016	0.019	13.977	0.044	0.044	0.000	0.000	0.000	0.000
28	D	32	ALA	0	-0.006	-0.006	10.772	0.062	0.062	0.000	0.000	0.000	0.000
29	D	33	TRP	0	-0.025	-0.024	9.351	-0.114	-0.114	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.038	-0.020	9.702	0.056	0.056	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.013	-0.016	7.202	0.246	0.246	0.000	0.000	0.000	0.000
32	D	36	LEU	0	-0.045	-0.009	4.198	0.126	0.248	-0.001	-0.010	-0.110	0.000
33	D	37	VAL	0	0.030	0.008	5.162	0.404	0.469	-0.001	0.000	-0.064	0.000
34	D	38	LEU	0	0.033	0.024	7.362	0.310	0.310	0.000	0.000	0.000	0.000
35	D	39	SER	0	0.000	-0.014	1.911	-7.211	-11.061	10.925	-4.061	-3.015	0.008
36	D	40	PHE	0	-0.007	-0.017	3.121	3.133	4.216	0.215	-0.396	-0.903	0.000
37	D	41	CYS	0	0.009	0.010	4.040	-0.239	-0.204	0.000	0.000	-0.034	0.000
38	D	42	ARG	1	0.910	0.978	2.180	-25.565	-28.455	20.728	-6.204	-11.633	0.071
39	D	43	LEU	0	-0.075	-0.033	3.914	-0.624	-0.367	0.000	-0.035	-0.221	0.000
40	D	44	HIS	0	0.015	-0.016	5.871	-0.553	-0.553	0.000	0.000	0.000	0.000
41	D	45	LYS	1	0.859	0.947	8.252	-2.631	-2.631	0.000	0.000	0.000	0.000
42	D	46	GLN	0	-0.002	0.001	10.683	-0.054	-0.054	0.000	0.000	0.000	0.000
43	D	47	SER	0	-0.017	-0.014	11.456	0.154	0.154	0.000	0.000	0.000	0.000
44	D	48	SER	0	-0.064	-0.050	13.686	-0.078	-0.078	0.000	0.000	0.000	0.000
45	D	49	MET	0	-0.030	0.011	11.720	-0.027	-0.027	0.000	0.000	0.000	0.000
46	D	50	THR	0	0.035	0.011	17.167	-0.013	-0.013	0.000	0.000	0.000	0.000
47	D	51	VAL	0	-0.012	-0.012	18.045	-0.018	-0.018	0.000	0.000	0.000	0.000
48	D	52	MET	0	0.030	-0.003	18.728	-0.025	-0.025	0.000	0.000	0.000	0.000
49	D	53	GLU	-1	-0.877	-0.924	16.248	0.125	0.125	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.030	-0.003	14.254	-0.039	-0.039	0.000	0.000	0.000	0.000
51	D	55	GLN	0	-0.045	-0.018	14.456	-0.061	-0.061	0.000	0.000	0.000	0.000
52	D	56	GLU	-1	-0.774	-0.871	16.391	-0.321	-0.321	0.000	0.000	0.000	0.000
53	D	57	SER	0	0.039	0.036	11.138	-0.073	-0.073	0.000	0.000	0.000	0.000
54	D	58	PRO	0	0.035	-0.002	9.133	-0.063	-0.063	0.000	0.000	0.000	0.000
55	D	59	LEU	0	-0.044	0.011	7.219	-0.207	-0.207	0.000	0.000	0.000	0.000
56	D	60	PHE	0	0.041	0.004	8.739	-0.036	-0.036	0.000	0.000	0.000	0.000
57	D	61	ASN	0	-0.045	-0.050	12.001	0.042	0.042	0.000	0.000	0.000	0.000
58	D	62	ASN	0	0.020	0.021	12.614	-0.014	-0.014	0.000	0.000	0.000	0.000
59	D	63	VAL	0	0.033	0.005	13.885	0.060	0.060	0.000	0.000	0.000	0.000
60	D	64	LYS	1	0.927	0.962	15.266	0.644	0.644	0.000	0.000	0.000	0.000
61	D	65	LEU	0	-0.029	0.017	15.129	0.040	0.040	0.000	0.000	0.000	0.000
62	D	66	GLN	0	-0.001	-0.016	17.548	0.092	0.092	0.000	0.000	0.000	0.000
63	D	67	ARG	1	0.892	0.950	18.542	0.389	0.389	0.000	0.000	0.000	0.000
64	D	68	LYS	1	0.850	0.918	16.305	0.207	0.207	0.000	0.000	0.000	0.000
65	D	69	LEU	0	-0.011	-0.001	14.071	0.044	0.044	0.000	0.000	0.000	0.000
66	D	70	PRO	0	0.010	0.019	17.247	0.030	0.030	0.000	0.000	0.000	0.000
67	D	71	VAL	0	0.079	0.016	20.511	0.013	0.013	0.000	0.000	0.000	0.000
68	D	72	GLU	-1	-0.907	-0.949	21.639	-0.047	-0.047	0.000	0.000	0.000	0.000
69	D	73	SER	0	-0.030	-0.027	19.688	0.011	0.011	0.000	0.000	0.000	0.000
70	D	74	ILE	0	-0.015	-0.001	15.868	0.012	0.012	0.000	0.000	0.000	0.000
71	D	75	GLN	0	0.041	0.018	18.545	0.057	0.057	0.000	0.000	0.000	0.000
72	D	76	ILE	0	-0.010	0.009	20.419	0.026	0.026	0.000	0.000	0.000	0.000
73	D	77	VAL	0	0.005	-0.004	13.896	0.024	0.024	0.000	0.000	0.000	0.000
74	D	78	LEU	0	0.010	0.000	15.556	0.052	0.052	0.000	0.000	0.000	0.000
75	D	79	GLU	-1	-0.771	-0.846	17.745	0.202	0.202	0.000	0.000	0.000	0.000
76	D	80	GLU	-1	-0.913	-0.946	17.474	0.120	0.120	0.000	0.000	0.000	0.000
77	D	81	LEU	0	-0.059	-0.039	12.616	0.039	0.039	0.000	0.000	0.000	0.000
78	D	82	ARG	1	0.838	0.914	16.264	-0.141	-0.141	0.000	0.000	0.000	0.000
79	D	83	LYS	1	0.810	0.884	19.599	-0.113	-0.113	0.000	0.000	0.000	0.000
80	D	84	LYS	1	0.899	0.962	13.885	-0.407	-0.407	0.000	0.000	0.000	0.000
81	D	85	GLY	0	0.033	0.024	18.497	0.039	0.039	0.000	0.000	0.000	0.000
82	D	86	ASN	0	-0.019	-0.050	12.728	0.008	0.008	0.000	0.000	0.000	0.000
83	D	87	LEU	0	-0.028	0.001	15.653	0.056	0.056	0.000	0.000	0.000	0.000
84	D	88	GLU	-1	-0.915	-0.944	18.115	0.290	0.290	0.000	0.000	0.000	0.000
85	D	89	TRP	0	-0.011	-0.023	20.820	0.000	0.000	0.000	0.000	0.000	0.000
86	D	90	LEU	0	0.015	0.005	21.626	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	91	ASP	-1	-0.766	-0.833	24.903	0.111	0.111	0.000	0.000	0.000	0.000
88	D	92	LYS	1	0.940	0.948	27.719	-0.131	-0.131	0.000	0.000	0.000	0.000
89	D	93	SER	0	-0.031	-0.020	29.570	-0.009	-0.009	0.000	0.000	0.000	0.000
90	D	94	LYS	1	0.827	0.941	23.992	-0.106	-0.106	0.000	0.000	0.000	0.000
91	D	95	SER	0	-0.065	-0.067	24.701	-0.018	-0.018	0.000	0.000	0.000	0.000
92	D	96	SER	0	0.035	0.001	21.418	0.009	0.009	0.000	0.000	0.000	0.000
93	D	97	PHE	0	-0.004	-0.002	14.934	-0.007	-0.007	0.000	0.000	0.000	0.000
94	D	98	LEU	0	0.036	0.033	18.087	0.016	0.016	0.000	0.000	0.000	0.000
95	D	99	ILE	0	-0.019	-0.011	11.540	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	100	MET	0	0.034	0.022	14.294	0.051	0.051	0.000	0.000	0.000	0.000
97	D	101	TRP	0	-0.005	0.017	7.094	-0.010	-0.010	0.000	0.000	0.000	0.000

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