FMO DATABASE

FMODB ID: YYLL2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-418171.366398
FMO2-HF: Nuclear repulsion	387983.671559
FMO2-HF: Total energy	-30187.694839
FMO2-MP2: Total energy	-30274.689994

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.
-12.135	-7.638	0.787	-2.219	-3.067	-0.001

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 : 0.020 / 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	0.014	-0.011	3.402	-3.162	-1.330	0.042	-0.970	-0.904	0.005
4	A	36	GLU	-1	-0.956	-0.977	2.393	-7.884	-5.553	0.744	-1.169	-1.907	-0.006
5	A	37	GLU	-1	-0.870	-0.924	3.971	-1.320	-0.986	0.001	-0.080	-0.256	0.000
6	A	38	LEU	0	-0.030	-0.031	5.937	0.547	0.547	0.000	0.000	0.000	0.000
7	A	39	SER	0	-0.053	-0.027	7.277	0.234	0.234	0.000	0.000	0.000	0.000
8	A	40	GLU	-1	-0.887	-0.933	7.692	-1.301	-1.301	0.000	0.000	0.000	0.000
9	A	41	VAL	0	-0.025	0.001	10.256	0.164	0.164	0.000	0.000	0.000	0.000
10	A	42	LEU	0	-0.046	-0.036	12.064	0.078	0.078	0.000	0.000	0.000	0.000
11	A	43	GLN	0	-0.045	-0.015	13.046	0.015	0.015	0.000	0.000	0.000	0.000
12	A	44	THR	0	0.040	0.024	13.952	0.033	0.033	0.000	0.000	0.000	0.000
13	A	45	LEU	0	-0.061	-0.027	16.341	0.049	0.049	0.000	0.000	0.000	0.000
14	A	46	GLN	0	-0.043	-0.050	17.736	0.059	0.059	0.000	0.000	0.000	0.000
15	A	47	ASP	-1	-0.840	-0.910	18.374	-0.214	-0.214	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.891	-0.948	20.494	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	49	PHE	0	-0.027	-0.020	22.331	0.017	0.017	0.000	0.000	0.000	0.000
18	A	50	GLY	0	-0.002	0.003	23.353	0.013	0.013	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.037	-0.016	25.026	0.000	0.000	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.013	-0.012	25.738	0.011	0.011	0.000	0.000	0.000	0.000
21	A	53	SER	0	-0.004	-0.010	27.459	0.011	0.011	0.000	0.000	0.000	0.000
22	A	54	PHE	0	-0.064	-0.025	29.322	0.007	0.007	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.809	-0.913	31.080	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	56	HIS	0	-0.019	-0.009	32.503	0.007	0.007	0.000	0.000	0.000	0.000
25	A	57	GLN	0	-0.048	-0.028	33.951	0.006	0.006	0.000	0.000	0.000	0.000
26	A	58	GLN	0	-0.010	-0.014	34.898	0.000	0.000	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.058	0.027	36.181	0.002	0.002	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.009	0.013	38.553	0.003	0.003	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.871	0.940	39.347	0.036	0.036	0.000	0.000	0.000	0.000
30	A	62	LEU	0	0.096	0.029	40.681	0.002	0.002	0.000	0.000	0.000	0.000
31	A	63	ILE	0	-0.001	0.009	41.771	0.002	0.002	0.000	0.000	0.000	0.000
32	A	64	GLN	0	-0.105	-0.052	44.844	0.004	0.004	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.992	-0.993	45.241	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	66	SER	0	-0.044	-0.006	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	67	PRO	0	-0.046	-0.009	49.252	0.002	0.002	0.000	0.000	0.000	0.000
36	A	68	THR	0	-0.012	-0.012	51.594	0.002	0.002	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.078	0.024	51.467	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	70	GLU	-1	-0.934	-0.963	50.918	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	71	LEU	0	-0.048	-0.044	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.976	0.997	46.618	0.021	0.021	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.821	-0.901	46.104	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.865	0.927	44.699	0.031	0.031	0.000	0.000	0.000	0.000
43	A	75	LEU	0	-0.018	-0.011	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.908	-0.957	41.227	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	77	CYS	0	-0.040	-0.014	41.533	0.000	0.000	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.872	-0.938	35.715	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.038	-0.019	36.951	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.925	-0.960	36.652	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	81	ALA	0	0.005	0.004	35.548	0.000	0.000	0.000	0.000	0.000	0.000
50	A	82	LEU	0	-0.083	-0.038	30.966	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	83	VAL	0	0.055	0.016	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.059	0.043	32.049	0.002	0.002	0.000	0.000	0.000	0.000
53	A	85	ARG	1	0.844	0.915	28.807	0.063	0.063	0.000	0.000	0.000	0.000
54	A	86	MET	0	0.000	0.000	27.625	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	87	GLU	-1	-0.926	-0.950	27.254	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	88	ALA	0	-0.027	-0.021	26.565	0.005	0.005	0.000	0.000	0.000	0.000
57	A	89	LYS	1	0.864	0.936	20.893	0.124	0.124	0.000	0.000	0.000	0.000
58	A	90	ALA	0	0.058	0.033	22.374	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.054	-0.024	22.767	0.023	0.023	0.000	0.000	0.000	0.000
60	A	92	GLN	0	-0.014	-0.005	19.428	0.020	0.020	0.000	0.000	0.000	0.000
61	A	93	ILE	0	0.037	0.027	18.129	0.009	0.009	0.000	0.000	0.000	0.000
62	A	94	THR	0	-0.038	-0.032	18.084	0.027	0.027	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.907	0.933	18.936	0.013	0.013	0.000	0.000	0.000	0.000
64	A	96	VAL	0	0.062	0.039	13.005	0.043	0.043	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.964	1.003	13.967	0.024	0.024	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.916	0.963	15.530	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.014	0.015	10.394	0.045	0.045	0.000	0.000	0.000	0.000
68	A	100	GLN	0	0.075	0.022	9.391	0.066	0.066	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.026	0.024	12.166	0.109	0.109	0.000	0.000	0.000	0.000
70	A	102	GLN	0	-0.099	-0.072	14.959	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.037	-0.011	8.359	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	104	GLU	-1	-0.885	-0.931	10.835	0.722	0.722	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.841	0.952	12.488	-0.398	-0.398	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.050	-0.035	13.125	0.054	0.054	0.000	0.000	0.000	0.000

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