FMO DATABASE

FMODB ID: 98LQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-783023.626733
FMO2-HF: Nuclear repulsion	742092.494757
FMO2-HF: Total energy	-40931.131976
FMO2-MP2: Total energy	-41049.697083

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.
-27.268	-24.11	18.203	-7.896	-13.465	0.074

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 : 0.026 / q_NPA : 0.005

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	-0.014	-0.009	3.849	-1.595	0.158	0.001	-0.817	-0.937	0.005
4	D	8	PRO	0	0.051	0.022	5.399	0.920	0.920	0.000	0.000	0.000	0.000
5	D	9	TRP	0	0.021	0.003	8.216	0.109	0.109	0.000	0.000	0.000	0.000
6	D	10	GLN	0	0.055	0.022	11.177	-0.056	-0.056	0.000	0.000	0.000	0.000
7	D	11	TYR	0	-0.008	-0.007	9.141	0.068	0.068	0.000	0.000	0.000	0.000
8	D	12	ARG	1	0.925	0.959	9.475	1.742	1.742	0.000	0.000	0.000	0.000
9	D	13	PHE	0	0.005	-0.001	14.026	0.128	0.128	0.000	0.000	0.000	0.000
10	D	14	PRO	0	0.057	0.016	16.436	0.009	0.009	0.000	0.000	0.000	0.000
11	D	15	PRO	0	0.005	-0.005	18.744	0.013	0.013	0.000	0.000	0.000	0.000
12	D	16	PHE	0	-0.001	0.015	10.970	0.062	0.062	0.000	0.000	0.000	0.000
13	D	17	PHE	0	-0.006	-0.009	12.560	0.013	0.013	0.000	0.000	0.000	0.000
14	D	18	THR	0	-0.042	-0.013	17.541	0.049	0.049	0.000	0.000	0.000	0.000
15	D	19	LEU	0	0.019	0.029	20.234	-0.017	-0.017	0.000	0.000	0.000	0.000
16	D	20	GLN	0	0.014	-0.007	20.823	0.038	0.038	0.000	0.000	0.000	0.000
17	D	21	PRO	0	0.034	0.013	23.177	0.017	0.017	0.000	0.000	0.000	0.000
18	D	22	ASN	0	0.047	0.050	25.833	0.008	0.008	0.000	0.000	0.000	0.000
19	D	23	VAL	0	0.054	0.018	24.766	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	24	ASP	-1	-0.840	-0.912	24.204	-0.126	-0.126	0.000	0.000	0.000	0.000
21	D	25	THR	0	-0.070	-0.065	21.196	-0.019	-0.019	0.000	0.000	0.000	0.000
22	D	26	ARG	1	0.919	0.953	20.269	0.103	0.103	0.000	0.000	0.000	0.000
23	D	27	GLN	0	0.020	0.035	19.505	-0.020	-0.020	0.000	0.000	0.000	0.000
24	D	28	LYS	1	0.983	0.984	17.184	0.205	0.205	0.000	0.000	0.000	0.000
25	D	29	GLN	0	-0.046	-0.023	15.814	-0.007	-0.007	0.000	0.000	0.000	0.000
26	D	30	LEU	0	0.028	-0.006	14.935	-0.051	-0.051	0.000	0.000	0.000	0.000
27	D	31	ALA	0	-0.012	-0.002	14.846	0.014	0.014	0.000	0.000	0.000	0.000
28	D	32	ALA	0	-0.012	-0.008	11.576	0.006	0.006	0.000	0.000	0.000	0.000
29	D	33	TRP	0	-0.017	-0.016	10.088	-0.186	-0.186	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.027	-0.003	10.488	0.023	0.023	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.024	-0.029	8.012	0.176	0.176	0.000	0.000	0.000	0.000
32	D	36	LEU	0	-0.026	0.003	4.675	-0.106	-0.039	-0.001	-0.004	-0.062	0.000
33	D	37	VAL	0	0.038	0.011	5.742	0.090	0.090	0.000	0.000	0.000	0.000
34	D	38	LEU	0	0.019	0.013	7.829	0.306	0.306	0.000	0.000	0.000	0.000
35	D	39	SER	0	-0.025	-0.010	2.612	-2.628	-1.402	0.186	-0.638	-0.773	-0.002
36	D	40	PHE	0	-0.012	-0.013	3.254	3.869	4.969	0.127	-0.404	-0.823	-0.001
37	D	41	CYS	0	-0.033	-0.012	4.326	0.789	0.860	-0.001	-0.001	-0.070	0.000
38	D	42	ARG	1	0.911	0.980	2.170	-27.466	-28.903	17.886	-5.956	-10.493	0.072
39	D	43	LEU	0	-0.060	-0.041	3.669	-0.915	-0.537	0.005	-0.076	-0.307	0.000
40	D	44	HIS	0	0.027	-0.004	5.661	-0.766	-0.766	0.000	0.000	0.000	0.000
41	D	45	LYS	1	0.881	0.978	8.218	-3.076	-3.076	0.000	0.000	0.000	0.000
42	D	46	GLN	0	0.020	-0.001	10.235	-0.085	-0.085	0.000	0.000	0.000	0.000
43	D	47	SER	0	-0.001	-0.008	11.338	0.182	0.182	0.000	0.000	0.000	0.000
44	D	48	SER	0	-0.078	-0.050	13.593	-0.087	-0.087	0.000	0.000	0.000	0.000
45	D	49	MET	0	-0.021	0.015	12.193	-0.029	-0.029	0.000	0.000	0.000	0.000
46	D	50	THR	0	0.045	0.023	17.562	-0.026	-0.026	0.000	0.000	0.000	0.000
47	D	51	VAL	0	-0.020	-0.018	18.126	-0.012	-0.012	0.000	0.000	0.000	0.000
48	D	52	MET	0	0.038	0.000	18.817	-0.025	-0.025	0.000	0.000	0.000	0.000
49	D	53	GLU	-1	-0.897	-0.947	16.217	0.148	0.148	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.042	0.011	14.132	-0.024	-0.024	0.000	0.000	0.000	0.000
51	D	55	GLN	0	-0.037	-0.006	14.658	-0.066	-0.066	0.000	0.000	0.000	0.000
52	D	56	GLU	-1	-0.810	-0.884	16.567	-0.304	-0.304	0.000	0.000	0.000	0.000
53	D	57	SER	0	0.031	0.022	11.240	-0.050	-0.050	0.000	0.000	0.000	0.000
54	D	58	PRO	0	0.035	0.002	8.707	-0.073	-0.073	0.000	0.000	0.000	0.000
55	D	59	LEU	0	-0.054	-0.003	7.679	-0.283	-0.283	0.000	0.000	0.000	0.000
56	D	60	PHE	0	0.029	-0.003	9.008	-0.042	-0.042	0.000	0.000	0.000	0.000
57	D	61	ASN	0	-0.060	-0.040	12.313	0.022	0.022	0.000	0.000	0.000	0.000
58	D	62	ASN	0	0.006	0.015	12.750	-0.020	-0.020	0.000	0.000	0.000	0.000
59	D	63	VAL	0	0.039	0.012	13.930	0.066	0.066	0.000	0.000	0.000	0.000
60	D	64	LYS	1	0.926	0.963	15.500	0.589	0.589	0.000	0.000	0.000	0.000
61	D	65	LEU	0	-0.018	0.013	15.468	0.055	0.055	0.000	0.000	0.000	0.000
62	D	66	GLN	0	0.008	-0.016	17.756	0.087	0.087	0.000	0.000	0.000	0.000
63	D	67	ARG	1	0.889	0.948	18.256	0.382	0.382	0.000	0.000	0.000	0.000
64	D	68	LYS	1	0.922	0.957	16.672	0.222	0.222	0.000	0.000	0.000	0.000
65	D	69	LEU	0	-0.020	-0.004	14.555	0.035	0.035	0.000	0.000	0.000	0.000
66	D	70	PRO	0	0.012	0.015	17.712	0.032	0.032	0.000	0.000	0.000	0.000
67	D	71	VAL	0	0.087	0.026	20.523	0.003	0.003	0.000	0.000	0.000	0.000
68	D	72	GLU	-1	-0.920	-0.956	21.756	-0.079	-0.079	0.000	0.000	0.000	0.000
69	D	73	SER	0	-0.022	-0.029	20.067	0.008	0.008	0.000	0.000	0.000	0.000
70	D	74	ILE	0	-0.011	0.008	16.045	-0.003	-0.003	0.000	0.000	0.000	0.000
71	D	75	GLN	0	0.036	0.002	18.662	0.042	0.042	0.000	0.000	0.000	0.000
72	D	76	ILE	0	-0.041	-0.003	20.742	0.020	0.020	0.000	0.000	0.000	0.000
73	D	77	VAL	0	0.003	-0.010	14.187	0.014	0.014	0.000	0.000	0.000	0.000
74	D	78	LEU	0	0.016	0.009	15.904	0.031	0.031	0.000	0.000	0.000	0.000
75	D	79	GLU	-1	-0.775	-0.849	18.097	0.120	0.120	0.000	0.000	0.000	0.000
76	D	80	GLU	-1	-0.905	-0.960	17.921	0.026	0.026	0.000	0.000	0.000	0.000
77	D	81	LEU	0	-0.033	-0.017	12.845	0.021	0.021	0.000	0.000	0.000	0.000
78	D	82	ARG	1	0.847	0.903	16.704	-0.067	-0.067	0.000	0.000	0.000	0.000
79	D	83	LYS	1	0.769	0.899	19.741	-0.015	-0.015	0.000	0.000	0.000	0.000
80	D	84	LYS	1	0.939	0.973	14.530	-0.166	-0.166	0.000	0.000	0.000	0.000
81	D	85	GLY	0	0.007	0.009	18.625	0.034	0.034	0.000	0.000	0.000	0.000
82	D	86	ASN	0	-0.015	-0.039	13.694	0.033	0.033	0.000	0.000	0.000	0.000
83	D	87	LEU	0	-0.009	-0.014	15.864	0.011	0.011	0.000	0.000	0.000	0.000
84	D	88	GLU	-1	-0.920	-0.937	18.593	0.244	0.244	0.000	0.000	0.000	0.000
85	D	89	TRP	0	-0.004	-0.014	21.572	0.004	0.004	0.000	0.000	0.000	0.000
86	D	90	LEU	0	0.027	0.013	22.221	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	91	ASP	-1	-0.797	-0.885	25.506	0.103	0.103	0.000	0.000	0.000	0.000
88	D	92	LYS	1	0.924	0.944	28.147	-0.109	-0.109	0.000	0.000	0.000	0.000
89	D	93	SER	0	-0.057	-0.027	30.035	-0.009	-0.009	0.000	0.000	0.000	0.000
90	D	94	LYS	1	0.819	0.930	24.596	-0.057	-0.057	0.000	0.000	0.000	0.000
91	D	95	SER	0	0.027	-0.004	24.722	-0.019	-0.019	0.000	0.000	0.000	0.000
92	D	96	SER	0	0.023	0.018	21.561	0.006	0.006	0.000	0.000	0.000	0.000
93	D	97	PHE	0	-0.042	-0.024	15.222	-0.011	-0.011	0.000	0.000	0.000	0.000
94	D	98	LEU	0	0.045	0.030	17.882	0.027	0.027	0.000	0.000	0.000	0.000
95	D	99	ILE	0	-0.012	-0.001	11.737	-0.026	-0.026	0.000	0.000	0.000	0.000
96	D	100	MET	0	0.005	0.006	14.300	0.070	0.070	0.000	0.000	0.000	0.000
97	D	101	TRP	0	0.010	0.025	7.198	0.077	0.077	0.000	0.000	0.000	0.000

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