FMO DATABASE

FMODB ID: 14ZZZ

Calculation Name: 4L0R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q86XR8

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-420153.328152
FMO2-HF: Nuclear repulsion	389964.773749
FMO2-HF: Total energy	-30188.554403
FMO2-MP2: Total energy	-30275.548879

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(A:33:GLY)

Summations of interaction energy for fragment #1(A:33:GLY)

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.
-17.576	-14.272	6.555	-4.675	-5.181	-0.044

Interaction energy analysis for fragmet #1(A:33:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.003

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	A	35	ASN	0	-0.039	-0.041	3.866	-0.947	0.103	-0.004	-0.487	-0.558	0.002
4	A	36	GLU	-1	-0.917	-0.932	2.096	-16.259	-14.467	6.557	-4.017	-4.331	-0.046
5	A	37	GLU	-1	-0.860	-0.928	3.999	-0.947	-0.485	0.002	-0.171	-0.292	0.000
6	A	38	LEU	0	-0.049	-0.041	5.868	0.749	0.749	0.000	0.000	0.000	0.000
7	A	39	SER	0	-0.042	-0.031	7.374	0.336	0.336	0.000	0.000	0.000	0.000
8	A	40	GLU	-1	-0.906	-0.939	7.521	-1.519	-1.519	0.000	0.000	0.000	0.000
9	A	41	VAL	0	-0.029	-0.003	10.194	0.218	0.218	0.000	0.000	0.000	0.000
10	A	42	LEU	0	-0.023	-0.028	11.882	0.114	0.114	0.000	0.000	0.000	0.000
11	A	43	GLN	0	-0.097	-0.037	12.814	0.024	0.024	0.000	0.000	0.000	0.000
12	A	44	THR	0	0.045	0.015	13.903	0.061	0.061	0.000	0.000	0.000	0.000
13	A	45	LEU	0	-0.042	-0.025	16.038	0.060	0.060	0.000	0.000	0.000	0.000
14	A	46	GLN	0	-0.010	-0.018	15.954	0.089	0.089	0.000	0.000	0.000	0.000
15	A	47	ASP	-1	-0.822	-0.893	17.709	-0.293	-0.293	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.805	-0.895	20.306	-0.186	-0.186	0.000	0.000	0.000	0.000
17	A	49	PHE	0	-0.008	-0.004	22.106	0.021	0.021	0.000	0.000	0.000	0.000
18	A	50	GLY	0	0.008	0.019	23.129	0.018	0.018	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.061	-0.040	24.723	0.003	0.003	0.000	0.000	0.000	0.000
20	A	52	MET	0	0.005	-0.005	25.225	0.016	0.016	0.000	0.000	0.000	0.000
21	A	53	SER	0	-0.005	-0.023	27.131	0.015	0.015	0.000	0.000	0.000	0.000
22	A	54	PHE	0	-0.057	-0.025	29.098	0.010	0.010	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.808	-0.905	30.265	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	56	HIS	0	-0.009	-0.008	32.253	0.009	0.009	0.000	0.000	0.000	0.000
25	A	57	GLN	0	-0.028	-0.014	33.436	0.007	0.007	0.000	0.000	0.000	0.000
26	A	58	GLN	0	-0.028	-0.017	34.770	0.001	0.001	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.022	0.010	35.850	0.004	0.004	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.014	0.006	38.135	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.881	0.954	39.699	0.051	0.051	0.000	0.000	0.000	0.000
30	A	62	LEU	0	0.082	0.045	41.321	0.003	0.003	0.000	0.000	0.000	0.000
31	A	63	ILE	0	-0.023	0.003	40.815	0.003	0.003	0.000	0.000	0.000	0.000
32	A	64	GLN	0	-0.118	-0.067	44.375	0.005	0.005	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.888	-0.943	44.650	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	66	SER	0	-0.054	-0.029	46.198	0.000	0.000	0.000	0.000	0.000	0.000
35	A	67	PRO	0	-0.033	-0.009	48.689	0.002	0.002	0.000	0.000	0.000	0.000
36	A	68	THR	0	-0.016	-0.018	51.569	0.002	0.002	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.056	0.022	51.006	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	70	GLU	-1	-0.856	-0.915	50.167	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	71	LEU	0	-0.062	-0.039	47.239	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.845	0.918	46.080	0.033	0.033	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.838	-0.920	45.551	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.812	0.899	44.309	0.041	0.041	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.003	0.003	41.328	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.823	-0.919	40.688	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	77	CYS	0	-0.012	0.000	40.667	0.000	0.000	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.791	-0.866	35.118	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.029	-0.007	36.456	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.941	-0.965	36.141	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	81	ALA	0	-0.012	-0.008	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	82	LEU	0	-0.061	-0.026	30.673	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	83	VAL	0	0.039	0.016	31.429	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.060	0.042	31.390	0.000	0.000	0.000	0.000	0.000	0.000
53	A	85	ARG	1	0.761	0.840	28.663	0.083	0.083	0.000	0.000	0.000	0.000
54	A	86	MET	0	0.006	0.010	27.254	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	87	GLU	-1	-0.915	-0.952	26.718	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	88	ALA	0	-0.029	-0.017	26.333	0.005	0.005	0.000	0.000	0.000	0.000
57	A	89	LYS	1	0.770	0.882	20.796	0.178	0.178	0.000	0.000	0.000	0.000
58	A	90	ALA	0	0.055	0.021	22.098	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.045	-0.021	22.707	0.023	0.023	0.000	0.000	0.000	0.000
60	A	92	GLN	0	0.000	-0.001	19.002	0.013	0.013	0.000	0.000	0.000	0.000
61	A	93	ILE	0	0.037	0.026	17.993	0.007	0.007	0.000	0.000	0.000	0.000
62	A	94	THR	0	-0.044	-0.039	17.951	0.026	0.026	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.865	0.928	18.786	0.047	0.047	0.000	0.000	0.000	0.000
64	A	96	VAL	0	0.050	0.031	12.639	0.045	0.045	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.916	0.955	14.072	0.072	0.072	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.890	0.951	15.655	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.038	0.021	10.415	0.107	0.107	0.000	0.000	0.000	0.000
68	A	100	GLN	0	0.062	0.027	9.150	0.021	0.021	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.038	0.023	12.214	0.131	0.131	0.000	0.000	0.000	0.000
70	A	102	GLN	0	-0.080	-0.056	15.165	0.000	0.000	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.018	0.009	8.673	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	104	GLU	-1	-0.852	-0.926	10.112	0.870	0.870	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.831	0.925	12.581	-0.436	-0.436	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.056	-0.022	13.514	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:GLY)