FMO DATABASE

FMODB ID: LZ569

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

Total energy (hartree)

FMO2-HF: Electronic energy	-498140.114027
FMO2-HF: Nuclear repulsion	467777.318465
FMO2-HF: Total energy	-30362.795563
FMO2-MP2: Total energy	-30454.369031

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.
-0.404	2.997	0.12	-1.143	-2.376	-0.001

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 : 0.005

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

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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	B	50	HIS	0	-0.004	0.018	3.455	-0.103	1.711	0.012	-0.783	-1.043	0.000
4	B	51	VAL	0	0.037	0.008	2.973	-0.646	-0.067	0.084	-0.148	-0.514	-0.001
5	B	52	ALA	0	-0.040	-0.015	5.701	0.177	0.177	0.000	0.000	0.000	0.000
6	B	53	ILE	0	-0.005	0.004	7.971	0.086	0.086	0.000	0.000	0.000	0.000
7	B	54	GLY	0	-0.005	0.017	11.129	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	55	ILE	0	0.013	0.000	14.866	0.031	0.031	0.000	0.000	0.000	0.000
9	B	56	ARG	1	0.925	0.961	17.266	0.072	0.072	0.000	0.000	0.000	0.000
10	B	57	TYR	0	0.028	-0.003	21.008	0.010	0.010	0.000	0.000	0.000	0.000
11	B	58	ARG	1	0.935	0.989	23.796	0.061	0.061	0.000	0.000	0.000	0.000
12	B	59	ARG	1	0.984	0.987	27.360	0.063	0.063	0.000	0.000	0.000	0.000
13	B	60	GLY	0	0.009	0.005	29.694	0.001	0.001	0.000	0.000	0.000	0.000
14	B	61	GLU	-1	-0.881	-0.930	27.079	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	62	THR	0	-0.005	0.007	24.353	0.001	0.001	0.000	0.000	0.000	0.000
16	B	63	PRO	0	-0.012	-0.003	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	64	LEU	0	-0.001	-0.015	22.816	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	65	PRO	0	0.004	-0.006	19.815	0.001	0.001	0.000	0.000	0.000	0.000
19	B	66	LEU	0	0.005	0.017	19.755	0.006	0.006	0.000	0.000	0.000	0.000
20	B	67	VAL	0	-0.001	0.000	13.729	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	68	THR	0	0.023	0.006	16.568	0.011	0.011	0.000	0.000	0.000	0.000
22	B	69	LEU	0	-0.015	-0.001	12.689	0.013	0.013	0.000	0.000	0.000	0.000
23	B	70	LYS	1	0.870	0.914	9.694	-0.110	-0.110	0.000	0.000	0.000	0.000
24	B	71	HIS	0	0.027	0.019	9.334	0.085	0.085	0.000	0.000	0.000	0.000
25	B	72	THR	0	0.036	-0.001	3.998	-0.326	-0.134	0.000	-0.034	-0.158	0.000
26	B	73	ASP	-1	-0.920	-0.966	4.134	-0.747	-0.549	0.000	-0.056	-0.142	0.000
27	B	74	ALA	0	0.033	0.004	6.537	0.017	0.017	0.000	0.000	0.000	0.000
28	B	75	LEU	0	0.050	0.018	9.925	0.001	0.001	0.000	0.000	0.000	0.000
29	B	76	ALA	0	-0.003	0.013	7.929	0.035	0.035	0.000	0.000	0.000	0.000
30	B	77	LEU	0	-0.018	-0.018	9.929	0.040	0.040	0.000	0.000	0.000	0.000
31	B	78	ARG	1	0.906	0.967	12.130	0.269	0.269	0.000	0.000	0.000	0.000
32	B	79	VAL	0	0.027	0.006	12.746	0.036	0.036	0.000	0.000	0.000	0.000
33	B	80	ARG	1	0.933	0.967	9.959	0.856	0.856	0.000	0.000	0.000	0.000
34	B	81	ARG	1	0.961	0.981	15.175	0.247	0.247	0.000	0.000	0.000	0.000
35	B	82	ILE	0	0.019	0.012	17.942	0.024	0.024	0.000	0.000	0.000	0.000
36	B	83	ALA	0	-0.004	-0.002	17.384	0.019	0.019	0.000	0.000	0.000	0.000
37	B	84	GLU	-1	-0.972	-0.978	19.277	-0.218	-0.218	0.000	0.000	0.000	0.000
38	B	85	GLU	-1	-0.990	-0.998	21.288	-0.161	-0.161	0.000	0.000	0.000	0.000
39	B	86	GLU	-1	-0.938	-0.966	22.234	-0.112	-0.112	0.000	0.000	0.000	0.000
40	B	87	GLY	0	-0.049	-0.002	23.715	0.011	0.011	0.000	0.000	0.000	0.000
41	B	88	ILE	0	-0.062	-0.033	18.982	0.006	0.006	0.000	0.000	0.000	0.000
42	B	89	PRO	0	0.004	-0.007	19.795	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	90	VAL	0	0.013	0.012	13.920	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	91	LEU	0	-0.006	-0.001	15.476	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	92	GLN	0	-0.024	-0.007	10.967	-0.130	-0.130	0.000	0.000	0.000	0.000
46	B	93	ARG	1	0.868	0.926	11.731	0.319	0.319	0.000	0.000	0.000	0.000
47	B	94	ILE	0	0.057	0.025	6.698	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	95	PRO	0	-0.003	-0.010	7.991	-0.020	-0.020	0.000	0.000	0.000	0.000
49	B	96	LEU	0	0.047	0.032	9.897	0.042	0.042	0.000	0.000	0.000	0.000
50	B	97	ALA	0	0.022	0.022	7.347	0.037	0.037	0.000	0.000	0.000	0.000
51	B	98	ARG	1	0.966	0.970	3.830	0.098	0.391	0.001	-0.045	-0.248	0.000
52	B	99	ALA	0	0.017	0.020	6.309	0.136	0.136	0.000	0.000	0.000	0.000
53	B	100	LEU	0	0.021	0.000	9.652	0.062	0.062	0.000	0.000	0.000	0.000
54	B	101	LEU	0	-0.026	-0.005	3.506	-0.295	0.030	0.023	-0.077	-0.271	0.000
55	B	102	ARG	1	0.863	0.939	7.608	-0.104	-0.104	0.000	0.000	0.000	0.000
56	B	103	ASP	-1	-0.875	-0.942	8.846	0.120	0.120	0.000	0.000	0.000	0.000
57	B	104	GLY	0	-0.012	-0.003	11.825	0.001	0.001	0.000	0.000	0.000	0.000
58	B	105	ASN	0	-0.011	-0.007	12.829	0.036	0.036	0.000	0.000	0.000	0.000
59	B	106	VAL	0	0.000	-0.016	14.397	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	107	ASP	-1	-0.883	-0.938	16.606	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	108	GLN	0	-0.056	-0.013	18.860	0.015	0.015	0.000	0.000	0.000	0.000
62	B	109	TYR	0	-0.017	-0.026	19.061	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	110	ILE	0	-0.031	-0.010	16.531	0.008	0.008	0.000	0.000	0.000	0.000
64	B	111	PRO	0	0.026	0.010	15.004	0.007	0.007	0.000	0.000	0.000	0.000
65	B	112	ALA	0	0.058	0.014	18.264	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	113	ASP	-1	-0.875	-0.936	17.083	0.002	0.002	0.000	0.000	0.000	0.000
67	B	114	LEU	0	-0.059	-0.032	13.062	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	115	ILE	0	0.030	0.056	17.041	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	116	GLN	0	-0.011	-0.009	19.033	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	117	ALA	0	0.023	0.003	15.742	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	118	THR	0	-0.007	-0.052	16.984	-0.028	-0.028	0.000	0.000	0.000	0.000
72	B	119	ALA	0	-0.003	0.001	18.075	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	120	GLU	-1	-0.896	-0.931	18.964	-0.196	-0.196	0.000	0.000	0.000	0.000
74	B	121	VAL	0	0.017	0.002	15.729	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	122	LEU	0	-0.039	-0.030	19.087	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	123	ARG	1	1.001	0.993	21.941	0.113	0.113	0.000	0.000	0.000	0.000
77	B	124	TRP	0	-0.038	-0.015	21.286	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	125	LEU	0	-0.042	-0.025	20.515	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	126	GLU	-1	-1.016	-0.976	24.282	-0.089	-0.089	0.000	0.000	0.000	0.000

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