FMO DATABASE

FMODB ID: 94522

Calculation Name: 5CUL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CUL

Chain ID: B

ChEMBL ID:

UniProt ID: Q9I337

Base Structure: X-ray

Registration Date: 2023-09-20

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-499004.867376
FMO2-HF: Nuclear repulsion	468641.653961
FMO2-HF: Total energy	-30363.213415
FMO2-MP2: Total energy	-30454.758487

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(B:48:PRO)

Summations of interaction energy for fragment #1(B:48:PRO)

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.
0.573	3.677	0.132	-0.954	-2.285	0

Interaction energy analysis for fragmet #1(B:48:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.014

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].
3	B	50	HIS	0	0.006	0.018	3.373	-0.048	1.409	0.011	-0.568	-0.901
4	B	51	VAL	0	0.035	0.006	3.084	-0.763	-0.162	0.092	-0.157	-0.536
5	B	52	ALA	0	-0.031	-0.011	5.652	0.222	0.222	0.000	0.000	0.000
6	B	53	ILE	0	-0.007	-0.002	7.657	0.077	0.077	0.000	0.000	0.000
7	B	54	GLY	0	-0.004	0.021	11.092	0.006	0.006	0.000	0.000	0.000
8	B	55	ILE	0	0.003	-0.006	14.538	0.023	0.023	0.000	0.000	0.000
9	B	56	ARG	1	0.905	0.943	17.234	0.119	0.119	0.000	0.000	0.000
10	B	57	TYR	0	0.031	-0.004	20.976	0.007	0.007	0.000	0.000	0.000
11	B	58	ARG	1	0.872	0.936	23.768	0.090	0.090	0.000	0.000	0.000
12	B	59	ARG	1	0.982	0.983	27.330	0.095	0.095	0.000	0.000	0.000
13	B	60	GLY	0	0.021	0.012	29.669	0.004	0.004	0.000	0.000	0.000
14	B	61	GLU	-1	-0.794	-0.851	26.842	-0.092	-0.092	0.000	0.000	0.000
15	B	62	THR	0	-0.020	-0.003	24.296	0.001	0.001	0.000	0.000	0.000
16	B	63	PRO	0	-0.007	-0.001	26.994	-0.003	-0.003	0.000	0.000	0.000
17	B	64	LEU	0	0.010	-0.007	22.789	-0.003	-0.003	0.000	0.000	0.000
18	B	65	PRO	0	-0.002	-0.009	19.727	0.003	0.003	0.000	0.000	0.000
19	B	66	LEU	0	-0.008	0.008	19.747	0.001	0.001	0.000	0.000	0.000
20	B	67	VAL	0	-0.002	-0.001	13.706	-0.018	-0.018	0.000	0.000	0.000
21	B	68	THR	0	0.038	0.010	16.522	0.012	0.012	0.000	0.000	0.000
22	B	69	LEU	0	-0.018	-0.005	12.808	0.018	0.018	0.000	0.000	0.000
23	B	70	LYS	1	0.859	0.920	9.526	0.136	0.136	0.000	0.000	0.000
24	B	71	HIS	0	0.034	0.020	9.346	0.093	0.093	0.000	0.000	0.000
25	B	72	THR	0	0.005	-0.025	3.959	-0.411	-0.209	0.000	-0.029	-0.173
26	B	73	ASP	-1	-0.888	-0.944	4.200	0.076	0.307	0.000	-0.077	-0.155
27	B	74	ALA	0	0.036	0.009	6.517	-0.072	-0.072	0.000	0.000	0.000
28	B	75	LEU	0	0.051	0.020	9.935	-0.031	-0.031	0.000	0.000	0.000
29	B	76	ALA	0	-0.003	0.014	7.965	0.001	0.001	0.000	0.000	0.000
30	B	77	LEU	0	-0.023	-0.022	9.953	0.016	0.016	0.000	0.000	0.000
31	B	78	ARG	1	0.754	0.859	12.131	0.213	0.213	0.000	0.000	0.000
32	B	79	VAL	0	0.025	0.005	12.706	0.023	0.023	0.000	0.000	0.000
33	B	80	ARG	1	0.896	0.952	9.768	0.856	0.856	0.000	0.000	0.000
34	B	81	ARG	1	0.954	0.984	15.124	0.187	0.187	0.000	0.000	0.000
35	B	82	ILE	0	0.017	0.016	17.797	0.021	0.021	0.000	0.000	0.000
36	B	83	ALA	0	-0.002	-0.006	17.329	0.016	0.016	0.000	0.000	0.000
37	B	84	GLU	-1	-0.962	-0.977	19.226	-0.196	-0.196	0.000	0.000	0.000
38	B	85	GLU	-1	-0.831	-0.893	21.238	-0.137	-0.137	0.000	0.000	0.000
39	B	86	GLU	-1	-0.933	-0.966	22.180	-0.111	-0.111	0.000	0.000	0.000
40	B	87	GLY	0	-0.042	0.001	23.663	0.008	0.008	0.000	0.000	0.000
41	B	88	ILE	0	-0.061	-0.029	18.681	0.000	0.000	0.000	0.000	0.000
42	B	89	PRO	0	0.008	-0.005	19.749	-0.023	-0.023	0.000	0.000	0.000
43	B	90	VAL	0	0.003	0.007	13.886	-0.029	-0.029	0.000	0.000	0.000
44	B	91	LEU	0	0.001	0.003	15.440	-0.002	-0.002	0.000	0.000	0.000
45	B	92	GLN	0	-0.023	-0.008	11.224	-0.122	-0.122	0.000	0.000	0.000
46	B	93	ARG	1	0.827	0.877	11.707	0.373	0.373	0.000	0.000	0.000
47	B	94	ILE	0	0.050	0.022	6.968	-0.023	-0.023	0.000	0.000	0.000
48	B	95	PRO	0	-0.008	-0.012	8.178	-0.066	-0.066	0.000	0.000	0.000
49	B	96	LEU	0	0.044	0.029	9.953	0.017	0.017	0.000	0.000	0.000
50	B	97	ALA	0	0.027	0.025	7.337	0.023	0.023	0.000	0.000	0.000
51	B	98	ARG	1	0.961	0.968	4.112	0.462	0.726	0.000	-0.037	-0.228
52	B	99	ALA	0	0.023	0.021	6.320	0.083	0.083	0.000	0.000	0.000
53	B	100	LEU	0	0.022	0.001	9.556	0.059	0.059	0.000	0.000	0.000
54	B	101	LEU	0	-0.019	-0.005	3.583	-0.310	0.039	0.029	-0.086	-0.292
55	B	102	ARG	1	0.773	0.865	7.588	0.199	0.199	0.000	0.000	0.000
56	B	103	ASP	-1	-0.805	-0.880	8.742	-0.086	-0.086	0.000	0.000	0.000
57	B	104	GLY	0	0.017	0.014	11.827	0.030	0.030	0.000	0.000	0.000
58	B	105	ASN	0	-0.030	-0.014	12.744	0.015	0.015	0.000	0.000	0.000
59	B	106	VAL	0	0.006	-0.014	14.273	-0.011	-0.011	0.000	0.000	0.000
60	B	107	ASP	-1	-0.884	-0.940	16.581	-0.073	-0.073	0.000	0.000	0.000
61	B	108	GLN	0	-0.059	-0.014	18.839	0.017	0.017	0.000	0.000	0.000
62	B	109	TYR	0	-0.012	-0.024	19.044	-0.015	-0.015	0.000	0.000	0.000
63	B	110	ILE	0	-0.030	-0.009	16.340	-0.001	-0.001	0.000	0.000	0.000
64	B	111	PRO	0	0.034	0.013	14.989	0.015	0.015	0.000	0.000	0.000
65	B	112	ALA	0	0.062	0.017	18.267	-0.011	-0.011	0.000	0.000	0.000
66	B	113	ASP	-1	-0.896	-0.947	16.738	-0.115	-0.115	0.000	0.000	0.000
67	B	114	LEU	0	-0.060	-0.033	12.969	-0.020	-0.020	0.000	0.000	0.000
68	B	115	ILE	0	0.026	0.032	17.046	-0.016	-0.016	0.000	0.000	0.000
69	B	116	GLN	0	-0.006	-0.006	19.771	-0.003	-0.003	0.000	0.000	0.000
70	B	117	ALA	0	0.017	0.000	15.744	-0.004	-0.004	0.000	0.000	0.000
71	B	118	THR	0	0.013	-0.017	16.812	-0.029	-0.029	0.000	0.000	0.000
72	B	119	ALA	0	-0.001	0.003	18.065	0.002	0.002	0.000	0.000	0.000
73	B	120	GLU	-1	-0.856	-0.900	18.822	-0.253	-0.253	0.000	0.000	0.000
74	B	121	VAL	0	0.021	0.011	15.692	-0.003	-0.003	0.000	0.000	0.000
75	B	122	LEU	0	-0.027	-0.025	19.069	0.006	0.006	0.000	0.000	0.000
76	B	123	ARG	1	0.971	0.990	21.919	0.167	0.167	0.000	0.000	0.000
77	B	124	TRP	0	-0.046	-0.013	21.266	0.000	0.000	0.000	0.000	0.000
78	B	125	LEU	0	-0.044	-0.026	20.274	0.000	0.000	0.000	0.000	0.000
79	B	126	GLU	-1	-0.984	-0.964	24.255	-0.119	-0.119	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:48:PRO)