FMO DATABASE

FMODB ID: P8NGY

Calculation Name: 1MTP-B-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MTP

Chain ID: B

ChEMBL ID:

UniProt ID: Q47NK3

Base Structure: X-ray

Registration Date: 2018-09-06

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	64
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-137376.993882
FMO2-HF: Nuclear repulsion	121977.543473
FMO2-HF: Total energy	-15399.450409
FMO2-MP2: Total energy	-15444.889057

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:332:ACE)

Summations of interaction energy for fragment #1(B:332: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.
5.29	3.048	2.087	1.741	-1.586	-0.007

Interaction energy analysis for fragmet #1(B:332:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.022

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	B	334	ILE	0	-0.034	0.010	3.395	0.723	1.826	0.002	-0.496	-0.609	0.000
4	B	335	ARG	1	0.953	0.983	5.271	0.796	0.796	0.000	0.000	0.000	0.000
5	B	336	PHE	0	-0.008	-0.008	7.960	-0.019	-0.019	0.000	0.000	0.000	0.000
6	B	337	SER	0	-0.011	-0.011	9.707	0.085	0.085	0.000	0.000	0.000	0.000
7	B	338	VAL	0	-0.002	0.003	12.922	-0.029	-0.029	0.000	0.000	0.000	0.000
8	B	339	ASP	-1	-0.743	-0.837	15.500	0.011	0.011	0.000	0.000	0.000	0.000
9	B	340	ARG	1	0.907	0.944	17.898	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	341	PRO	0	-0.004	0.002	20.084	0.013	0.013	0.000	0.000	0.000	0.000
11	B	342	PHE	0	0.004	0.021	18.195	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	343	HIS	0	0.044	0.025	19.262	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	344	ILE	0	-0.015	0.000	18.736	0.019	0.019	0.000	0.000	0.000	0.000
14	B	345	VAL	0	0.024	0.002	19.330	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	346	VAL	0	0.000	0.023	19.812	0.022	0.022	0.000	0.000	0.000	0.000
16	B	347	ARG	1	0.988	0.980	16.801	-0.211	-0.211	0.000	0.000	0.000	0.000
17	B	348	ARG	1	0.966	0.970	22.108	-0.107	-0.107	0.000	0.000	0.000	0.000
18	B	349	ARG	1	0.936	0.957	24.277	-0.114	-0.114	0.000	0.000	0.000	0.000
19	B	350	GLY	0	0.071	0.046	24.869	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	351	ALA	0	0.012	0.037	26.424	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	352	ILE	0	0.006	-0.013	24.736	0.013	0.013	0.000	0.000	0.000	0.000
22	B	353	LEU	0	-0.058	-0.029	25.209	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	354	PHE	0	0.043	0.014	24.880	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	355	LEU	0	-0.002	0.000	23.894	0.011	0.011	0.000	0.000	0.000	0.000
25	B	356	GLY	0	0.015	0.014	23.917	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	357	SER	0	0.001	-0.009	23.442	0.005	0.005	0.000	0.000	0.000	0.000
27	B	358	ILE	0	-0.043	-0.021	22.295	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	359	ALA	0	0.012	-0.020	23.432	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	360	ASP	-1	-0.859	-0.900	25.739	0.042	0.042	0.000	0.000	0.000	0.000
30	B	361	PRO	0	-0.006	0.006	22.373	0.003	0.003	0.000	0.000	0.000	0.000
31	B	362	HIS	0	0.046	0.043	25.022	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	363	ASP	-1	-0.832	-0.915	24.666	0.108	0.108	0.000	0.000	0.000	0.000
33	B	364	PRO	0	-0.046	-0.003	24.415	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	365	GLY	0	0.073	0.044	25.784	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	366	PRO	0	-0.042	-0.025	23.188	0.011	0.011	0.000	0.000	0.000	0.000
36	B	367	ALA	0	0.020	0.014	22.235	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	368	NME	0	0.015	0.010	24.057	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	412	HOH	0	-0.022	-0.015	24.995	0.003	0.003	0.000	0.000	0.000	0.000
39	A	427	HOH	0	0.055	0.032	22.508	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	430	HOH	0	0.001	0.005	26.842	0.002	0.002	0.000	0.000	0.000	0.000
41	A	772	HOH	0	0.008	0.003	11.237	-0.028	-0.028	0.000	0.000	0.000	0.000
42	B	369	HOH	0	-0.027	-0.002	3.023	-0.116	0.249	0.065	-0.267	-0.163	0.000
43	B	370	HOH	0	-0.018	-0.006	20.928	0.000	0.000	0.000	0.000	0.000	0.000
44	B	371	HOH	0	-0.002	-0.007	17.466	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	372	HOH	0	0.017	0.016	17.832	0.005	0.005	0.000	0.000	0.000	0.000
46	B	373	HOH	0	-0.051	-0.032	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	374	HOH	0	-0.035	-0.030	25.019	0.000	0.000	0.000	0.000	0.000	0.000
48	B	375	HOH	0	-0.030	-0.026	28.338	0.002	0.002	0.000	0.000	0.000	0.000
49	B	376	HOH	0	-0.007	-0.009	21.273	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	377	HOH	0	-0.047	-0.034	29.481	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	378	HOH	0	-0.005	-0.003	12.339	0.010	0.010	0.000	0.000	0.000	0.000
52	B	379	HOH	0	-0.043	-0.024	14.974	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	381	HOH	0	-0.043	-0.025	29.283	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	382	HOH	0	-0.034	-0.016	19.793	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	383	HOH	0	0.051	0.028	28.100	0.002	0.002	0.000	0.000	0.000	0.000
56	B	387	HOH	0	-0.063	-0.051	26.692	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	390	HOH	0	-0.043	-0.036	16.269	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	392	HOH	0	-0.037	-0.023	22.473	0.004	0.004	0.000	0.000	0.000	0.000
59	B	394	HOH	0	-0.004	-0.016	2.695	4.139	0.429	2.020	2.504	-0.814	-0.007
60	B	395	HOH	0	-0.050	-0.027	29.564	0.000	0.000	0.000	0.000	0.000	0.000
61	B	396	HOH	0	-0.032	-0.027	14.575	0.000	0.000	0.000	0.000	0.000	0.000
62	B	404	HOH	0	-0.018	-0.013	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	405	HOH	0	-0.002	-0.021	6.393	0.019	0.019	0.000	0.000	0.000	0.000
64	B	409	HOH	0	-0.035	-0.020	26.904	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:332:ACE)