FMO DATABASE

FMODB ID: XYQY2

Calculation Name: 2D8D-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D8D

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLA5

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-502585.29512
FMO2-HF: Nuclear repulsion	469361.139703
FMO2-HF: Total energy	-33224.155417
FMO2-MP2: Total energy	-33321.778579

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:2:ACE)

Summations of interaction energy for fragment #1(A:2:ACE)

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.
10.038	2.296	11.838	-1.893	-2.203	-0.015

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.027

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	A	4	ARG	1	1.006	0.994	3.587	2.558	2.775	-0.024	0.267	-0.460	0.000
4	A	5	ILE	0	0.092	0.041	6.994	0.314	0.314	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.005	0.035	2.387	6.149	-1.810	11.862	-2.160	-1.743	-0.015
6	A	7	ALA	0	-0.018	-0.016	5.509	0.524	0.524	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.055	0.017	6.756	0.153	0.153	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.951	0.973	8.753	0.590	0.590	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.966	0.997	7.301	-0.204	-0.204	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.918	-0.955	10.354	0.046	0.046	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.003	0.001	12.902	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.934	-0.964	12.174	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.776	0.859	14.725	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.073	0.029	16.623	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.010	0.002	17.234	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.917	0.951	15.176	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.856	-0.890	20.925	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.050	0.027	22.147	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.007	0.007	23.722	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.943	0.968	25.179	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.031	0.004	26.686	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.002	0.010	27.244	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.023	-0.022	29.049	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.997	-1.001	31.254	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.968	0.987	32.889	0.019	0.019	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.025	0.014	34.199	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.924	0.960	32.206	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.003	0.003	36.595	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.052	0.029	38.701	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.044	-0.024	39.135	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.906	-0.952	41.904	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.017	0.012	42.552	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.066	0.033	44.747	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.839	0.910	42.508	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.049	0.035	47.746	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.024	0.003	47.585	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.068	-0.027	49.989	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.991	-0.983	52.469	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.044	-0.026	53.187	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.027	0.003	55.540	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.059	-0.031	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.022	-0.017	51.608	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	HIS	0	0.005	0.004	46.859	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.058	-0.030	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.793	-0.903	46.272	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.013	-0.006	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.931	0.963	45.897	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.950	0.961	41.685	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.957	-0.997	41.663	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.941	-0.992	41.622	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.937	-0.965	43.083	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.050	-0.022	38.951	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.046	-0.023	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.036	0.002	38.878	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.040	0.024	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.004	0.004	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.067	-0.046	35.105	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.041	-0.022	36.747	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.941	-0.977	35.039	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.077	-0.046	30.989	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.036	-0.002	28.663	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.000	0.029	28.862	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.043	-0.050	23.408	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.029	-0.016	23.407	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.054	0.022	28.206	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.734	-0.862	31.806	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.956	-0.984	34.606	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.042	-0.023	28.515	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.044	0.031	29.114	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.919	0.948	32.109	0.039	0.039	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.886	0.944	33.117	0.054	0.054	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.029	0.016	27.651	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.033	0.012	31.422	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.959	0.993	34.075	0.040	0.040	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.880	-0.928	32.738	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.023	-0.003	30.144	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.016	-0.018	33.995	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.897	0.934	37.530	0.038	0.038	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.038	-0.011	34.766	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.087	-0.057	36.518	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.042	-0.006	38.429	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	NME	0	-0.024	0.007	40.380	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	CL-	-1	-0.854	-0.900	42.444	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)