FMO DATABASE

FMODB ID: X631Z

Calculation Name: 2Y0T-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y0T

Chain ID: B

ChEMBL ID:

UniProt ID: O28769

Base Structure: X-ray

Registration Date: 2018-03-01

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	51
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-244555.481402
FMO2-HF: Nuclear repulsion	225353.478065
FMO2-HF: Total energy	-19202.003337
FMO2-MP2: Total energy	-19259.745347

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:279:ACE)

Summations of interaction energy for fragment #1(B:279: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.
2.567	3.605	-0.006	-0.473	-0.559	0

Interaction energy analysis for fragmet #1(B:279: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 : 0.012

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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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].
3	B	281	THR	0	0.036	0.024	3.545	0.723	1.761	-0.006	-0.473	-0.559
4	B	282	ARG	1	0.983	1.007	5.551	0.909	0.909	0.000	0.000	0.000
5	B	283	PRO	0	-0.033	-0.026	6.600	0.153	0.153	0.000	0.000	0.000
6	B	284	ILE	0	0.039	0.023	6.616	0.183	0.183	0.000	0.000	0.000
7	B	285	ILE	0	0.035	0.021	9.190	0.117	0.117	0.000	0.000	0.000
8	B	286	GLU	-1	-0.876	-0.939	11.541	-0.400	-0.400	0.000	0.000	0.000
9	B	287	LEU	0	-0.004	0.007	12.965	0.054	0.054	0.000	0.000	0.000
10	B	288	SER	0	0.010	-0.015	13.893	0.052	0.052	0.000	0.000	0.000
11	B	289	ASN	0	-0.011	0.014	15.565	0.015	0.015	0.000	0.000	0.000
12	B	290	THR	0	-0.015	-0.025	17.334	0.023	0.023	0.000	0.000	0.000
13	B	291	PHE	0	-0.035	-0.029	18.530	0.018	0.018	0.000	0.000	0.000
14	B	292	ASP	-1	-0.831	-0.901	19.635	-0.084	-0.084	0.000	0.000	0.000
15	B	293	LYS	1	0.920	0.964	20.551	0.169	0.169	0.000	0.000	0.000
16	B	294	ILE	0	-0.054	-0.023	22.243	0.008	0.008	0.000	0.000	0.000
17	B	295	ALA	0	-0.034	-0.025	24.265	0.009	0.009	0.000	0.000	0.000
18	B	296	GLU	-1	-0.986	-0.975	25.750	-0.052	-0.052	0.000	0.000	0.000
19	B	297	GLY	0	-0.006	0.002	27.894	0.003	0.003	0.000	0.000	0.000
20	B	298	ASN	0	-0.017	-0.013	26.704	0.003	0.003	0.000	0.000	0.000
21	B	299	LEU	0	0.000	-0.009	27.111	-0.009	-0.009	0.000	0.000	0.000
22	B	300	GLU	-1	-0.841	-0.927	28.593	-0.087	-0.087	0.000	0.000	0.000
23	B	301	ALA	0	-0.086	-0.030	23.256	-0.008	-0.008	0.000	0.000	0.000
24	B	302	GLU	-1	-0.898	-0.944	22.388	-0.153	-0.153	0.000	0.000	0.000
25	B	303	VAL	0	0.002	0.008	18.782	-0.019	-0.019	0.000	0.000	0.000
26	B	304	PRO	0	0.017	0.028	15.406	-0.005	-0.005	0.000	0.000	0.000
27	B	305	HIS	0	-0.052	-0.055	12.339	-0.052	-0.052	0.000	0.000	0.000
28	B	306	GLN	0	0.019	-0.012	14.913	0.002	0.002	0.000	0.000	0.000
29	B	307	ASN	0	-0.012	-0.018	17.306	0.024	0.024	0.000	0.000	0.000
30	B	308	ARG	1	0.803	0.886	7.635	1.028	1.028	0.000	0.000	0.000
31	B	309	ALA	0	0.006	0.002	14.030	0.044	0.044	0.000	0.000	0.000
32	B	310	ASP	-1	-0.757	-0.859	9.308	-0.723	-0.723	0.000	0.000	0.000
33	B	311	GLU	-1	-0.857	-0.951	11.288	-0.134	-0.134	0.000	0.000	0.000
34	B	312	ILE	0	-0.012	0.002	7.058	-0.012	-0.012	0.000	0.000	0.000
35	B	313	GLY	0	0.009	0.023	11.656	0.031	0.031	0.000	0.000	0.000
36	B	314	ILE	0	-0.052	-0.013	14.617	0.037	0.037	0.000	0.000	0.000
37	B	315	LEU	0	0.025	0.003	13.464	0.027	0.027	0.000	0.000	0.000
38	B	316	ALA	0	0.032	0.017	15.392	0.024	0.024	0.000	0.000	0.000
39	B	317	LYS	1	0.924	0.957	17.058	0.253	0.253	0.000	0.000	0.000
40	B	318	SER	0	-0.069	-0.022	19.405	0.024	0.024	0.000	0.000	0.000
41	B	319	ILE	0	0.065	0.026	17.236	0.014	0.014	0.000	0.000	0.000
42	B	320	GLU	-1	-0.778	-0.835	21.132	-0.122	-0.122	0.000	0.000	0.000
43	B	321	ARG	1	0.917	0.940	22.306	0.127	0.127	0.000	0.000	0.000
44	B	322	LEU	0	0.024	0.036	24.369	0.009	0.009	0.000	0.000	0.000
45	B	323	ARG	1	0.853	0.885	24.790	0.127	0.127	0.000	0.000	0.000
46	B	324	ARG	1	0.836	0.894	25.532	0.125	0.125	0.000	0.000	0.000
47	B	325	SER	0	-0.061	-0.035	28.987	0.007	0.007	0.000	0.000	0.000
48	B	326	LEU	0	-0.004	-0.003	27.896	0.006	0.006	0.000	0.000	0.000
49	B	327	LYS	1	0.814	0.920	30.819	0.079	0.079	0.000	0.000	0.000
50	B	328	VAL	0	-0.007	0.012	33.043	0.004	0.004	0.000	0.000	0.000
51	B	329	NME	0	-0.029	-0.010	34.558	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:279:ACE)