FMO DATABASE

FMODB ID: VR771

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

Total energy (hartree)

FMO2-HF: Electronic energy	-418436.363771
FMO2-HF: Nuclear repulsion	388248.008385
FMO2-HF: Total energy	-30188.355387
FMO2-MP2: Total energy	-30275.310794

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.
-13.001	-7.677	1.307	-2.899	-3.733	-0.01

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 : 0.022 / 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	A	35	ASN	0	-0.002	-0.017	3.431	-2.543	-0.813	0.035	-0.894	-0.871	0.004
4	A	36	GLU	-1	-0.945	-0.971	2.359	-9.786	-6.545	1.270	-1.910	-2.601	-0.014
5	A	37	GLU	-1	-0.868	-0.926	3.896	-1.081	-0.728	0.002	-0.095	-0.261	0.000
6	A	38	LEU	0	-0.038	-0.030	5.944	0.630	0.630	0.000	0.000	0.000	0.000
7	A	39	SER	0	-0.052	-0.028	7.118	0.300	0.300	0.000	0.000	0.000	0.000
8	A	40	GLU	-1	-0.890	-0.930	7.724	-1.348	-1.348	0.000	0.000	0.000	0.000
9	A	41	VAL	0	-0.024	0.004	10.265	0.193	0.193	0.000	0.000	0.000	0.000
10	A	42	LEU	0	-0.039	-0.030	11.975	0.099	0.099	0.000	0.000	0.000	0.000
11	A	43	GLN	0	-0.081	-0.040	12.959	0.008	0.008	0.000	0.000	0.000	0.000
12	A	44	THR	0	0.035	0.006	13.871	0.044	0.044	0.000	0.000	0.000	0.000
13	A	45	LEU	0	-0.048	-0.022	16.113	0.055	0.055	0.000	0.000	0.000	0.000
14	A	46	GLN	0	-0.007	-0.022	16.398	0.073	0.073	0.000	0.000	0.000	0.000
15	A	47	ASP	-1	-0.817	-0.888	18.333	-0.256	-0.256	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.804	-0.886	20.345	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	49	PHE	0	-0.023	-0.015	22.242	0.020	0.020	0.000	0.000	0.000	0.000
18	A	50	GLY	0	0.004	0.015	23.270	0.016	0.016	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.061	-0.036	24.951	0.002	0.002	0.000	0.000	0.000	0.000
20	A	52	MET	0	0.001	-0.008	25.545	0.014	0.014	0.000	0.000	0.000	0.000
21	A	53	SER	0	-0.010	-0.026	27.213	0.013	0.013	0.000	0.000	0.000	0.000
22	A	54	PHE	0	-0.060	-0.025	29.239	0.009	0.009	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.803	-0.906	30.865	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	56	HIS	0	-0.013	-0.011	32.418	0.008	0.008	0.000	0.000	0.000	0.000
25	A	57	GLN	0	-0.046	-0.022	33.734	0.007	0.007	0.000	0.000	0.000	0.000
26	A	58	GLN	0	-0.023	-0.013	35.171	0.002	0.002	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.044	0.021	36.026	0.003	0.003	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.011	0.012	38.471	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.877	0.942	39.602	0.047	0.047	0.000	0.000	0.000	0.000
30	A	62	LEU	0	0.061	0.030	41.387	0.002	0.002	0.000	0.000	0.000	0.000
31	A	63	ILE	0	-0.015	0.009	41.416	0.002	0.002	0.000	0.000	0.000	0.000
32	A	64	GLN	0	-0.118	-0.077	44.558	0.004	0.004	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.906	-0.939	45.168	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	66	SER	0	-0.061	-0.029	46.733	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	67	PRO	0	-0.033	-0.005	49.184	0.002	0.002	0.000	0.000	0.000	0.000
36	A	68	THR	0	-0.011	-0.015	51.667	0.002	0.002	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.078	0.023	51.474	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	70	GLU	-1	-0.850	-0.913	50.924	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	71	LEU	0	-0.030	-0.029	47.490	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.873	0.942	46.624	0.029	0.029	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.855	-0.919	46.099	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.787	0.878	44.837	0.036	0.036	0.000	0.000	0.000	0.000
43	A	75	LEU	0	-0.006	-0.006	41.769	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.830	-0.917	41.234	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	77	CYS	0	-0.015	0.002	40.942	0.000	0.000	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.828	-0.898	35.410	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.020	-0.009	36.619	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.930	-0.959	36.551	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	81	ALA	0	-0.002	0.000	35.634	0.000	0.000	0.000	0.000	0.000	0.000
50	A	82	LEU	0	-0.073	-0.035	30.978	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	83	VAL	0	0.054	0.017	31.712	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.048	0.039	31.939	0.002	0.002	0.000	0.000	0.000	0.000
53	A	85	ARG	1	0.782	0.866	28.836	0.075	0.075	0.000	0.000	0.000	0.000
54	A	86	MET	0	0.002	0.003	27.597	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	87	GLU	-1	-0.916	-0.946	27.144	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	88	ALA	0	-0.033	-0.019	26.635	0.004	0.004	0.000	0.000	0.000	0.000
57	A	89	LYS	1	0.787	0.882	21.010	0.160	0.160	0.000	0.000	0.000	0.000
58	A	90	ALA	0	0.061	0.036	22.262	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.070	-0.038	22.649	0.022	0.022	0.000	0.000	0.000	0.000
60	A	92	GLN	0	-0.012	-0.004	19.380	0.016	0.016	0.000	0.000	0.000	0.000
61	A	93	ILE	0	0.032	0.024	18.013	0.005	0.005	0.000	0.000	0.000	0.000
62	A	94	THR	0	-0.036	-0.030	17.964	0.025	0.025	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.910	0.936	18.962	0.028	0.028	0.000	0.000	0.000	0.000
64	A	96	VAL	0	0.060	0.037	12.909	0.047	0.047	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.937	0.976	13.841	0.066	0.066	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.911	0.961	15.409	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.020	0.018	10.533	0.086	0.086	0.000	0.000	0.000	0.000
68	A	100	GLN	0	0.066	0.020	8.935	0.064	0.064	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.015	0.015	12.044	0.116	0.116	0.000	0.000	0.000	0.000
70	A	102	GLN	0	-0.072	-0.062	14.914	0.005	0.005	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.033	-0.009	8.567	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	104	GLU	-1	-0.883	-0.928	10.459	0.742	0.742	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.808	0.924	12.486	-0.453	-0.453	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.038	-0.017	13.052	0.000	0.000	0.000	0.000	0.000	0.000

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