FMO DATABASE

FMODB ID: PLLL9

Calculation Name: 3VZ9-D-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZ9

Chain ID: D

ChEMBL ID:

UniProt ID: E1C4Y2

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-336658.293494
FMO2-HF: Nuclear repulsion	311529.281378
FMO2-HF: Total energy	-25129.012116
FMO2-MP2: Total energy	-25202.511154

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(D:135:ACE)

Summations of interaction energy for fragment #1(D:135: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.
1.491	2.811	-0.014	-0.62	-0.686	-0.001

Interaction energy analysis for fragmet #1(D:135:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	137	VAL	0	0.029	0.017	3.808	0.249	1.569	-0.014	-0.620	-0.686	-0.001
4	D	138	THR	0	0.046	0.018	4.809	0.084	0.084	0.000	0.000	0.000	0.000
5	D	139	GLN	0	0.044	0.029	5.419	0.121	0.121	0.000	0.000	0.000	0.000
6	D	140	LEU	0	-0.011	-0.012	7.293	0.206	0.206	0.000	0.000	0.000	0.000
7	D	141	TYR	0	0.041	0.016	8.960	0.093	0.093	0.000	0.000	0.000	0.000
8	D	142	TYR	0	0.041	0.058	10.243	0.027	0.027	0.000	0.000	0.000	0.000
9	D	143	LYS	1	0.905	0.944	11.465	0.485	0.485	0.000	0.000	0.000	0.000
10	D	144	ILE	0	-0.027	-0.018	13.270	0.040	0.040	0.000	0.000	0.000	0.000
11	D	145	SER	0	0.019	0.001	14.403	0.034	0.034	0.000	0.000	0.000	0.000
12	D	146	ARG	1	0.866	0.934	15.469	0.259	0.259	0.000	0.000	0.000	0.000
13	D	147	ILE	0	0.013	0.011	15.669	0.018	0.018	0.000	0.000	0.000	0.000
14	D	148	ASP	-1	-0.929	-0.945	13.905	-0.115	-0.115	0.000	0.000	0.000	0.000
15	D	149	TRP	0	-0.057	-0.048	13.003	0.003	0.003	0.000	0.000	0.000	0.000
16	D	150	ASP	-1	-0.828	-0.909	15.865	0.074	0.074	0.000	0.000	0.000	0.000
17	D	151	TYR	0	-0.030	-0.036	11.429	0.020	0.020	0.000	0.000	0.000	0.000
18	D	152	GLU	-1	-0.932	-0.959	16.531	0.152	0.152	0.000	0.000	0.000	0.000
19	D	153	VAL	0	-0.111	-0.043	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
20	D	154	GLU	-1	-0.870	-0.941	20.436	0.092	0.092	0.000	0.000	0.000	0.000
21	D	155	PRO	0	-0.004	-0.021	19.909	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	156	ALA	0	-0.004	0.015	21.154	-0.006	-0.006	0.000	0.000	0.000	0.000
23	D	157	ARG	1	0.899	0.959	23.353	-0.058	-0.058	0.000	0.000	0.000	0.000
24	D	158	ILE	0	0.031	0.022	20.425	0.006	0.006	0.000	0.000	0.000	0.000
25	D	159	LYS	1	0.869	0.911	20.598	-0.045	-0.045	0.000	0.000	0.000	0.000
26	D	160	GLY	0	0.020	0.008	19.080	0.011	0.011	0.000	0.000	0.000	0.000
27	D	161	ILE	0	-0.068	-0.015	19.013	0.001	0.001	0.000	0.000	0.000	0.000
28	D	162	HIS	0	0.013	0.018	18.969	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	163	TYR	0	0.010	-0.015	18.013	0.004	0.004	0.000	0.000	0.000	0.000
30	D	164	GLY	0	-0.008	-0.007	20.263	0.002	0.002	0.000	0.000	0.000	0.000
31	D	165	PRO	0	-0.053	-0.022	21.522	0.000	0.000	0.000	0.000	0.000	0.000
32	D	166	ASP	-1	-0.904	-0.943	24.745	-0.065	-0.065	0.000	0.000	0.000	0.000
33	D	167	ILE	0	-0.030	-0.024	25.424	-0.003	-0.003	0.000	0.000	0.000	0.000
34	D	168	ALA	0	0.003	0.007	23.102	0.001	0.001	0.000	0.000	0.000	0.000
35	D	169	GLN	0	-0.022	-0.010	24.210	0.012	0.012	0.000	0.000	0.000	0.000
36	D	170	PRO	0	-0.024	-0.004	23.827	-0.002	-0.002	0.000	0.000	0.000	0.000
37	D	171	ILE	0	0.021	0.017	20.346	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	172	ASN	0	0.015	-0.020	23.693	0.013	0.013	0.000	0.000	0.000	0.000
39	D	173	MET	0	-0.059	-0.005	25.269	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	174	ASP	-1	-0.789	-0.854	25.743	0.046	0.046	0.000	0.000	0.000	0.000
41	D	175	SER	0	-0.042	-0.046	24.711	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	176	SER	0	-0.040	-0.058	26.769	0.001	0.001	0.000	0.000	0.000	0.000
43	D	177	HIS	0	-0.060	-0.023	29.033	0.000	0.000	0.000	0.000	0.000	0.000
44	D	178	HIS	0	0.013	0.020	28.215	-0.006	-0.006	0.000	0.000	0.000	0.000
45	D	179	SER	0	-0.013	0.000	28.452	0.004	0.004	0.000	0.000	0.000	0.000
46	D	180	ARG	1	1.029	0.986	23.049	-0.041	-0.041	0.000	0.000	0.000	0.000
47	D	181	CYS	0	-0.010	-0.010	24.732	-0.002	-0.002	0.000	0.000	0.000	0.000
48	D	182	PHE	0	0.079	0.047	26.609	-0.005	-0.005	0.000	0.000	0.000	0.000
49	D	183	ILE	0	0.015	0.018	22.632	-0.004	-0.004	0.000	0.000	0.000	0.000
50	D	184	SER	0	-0.034	-0.025	21.978	-0.004	-0.004	0.000	0.000	0.000	0.000
51	D	185	ASP	-1	-0.893	-0.941	23.103	-0.032	-0.032	0.000	0.000	0.000	0.000
52	D	186	TYR	0	-0.010	-0.008	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	187	LEU	0	-0.005	0.008	19.484	-0.005	-0.005	0.000	0.000	0.000	0.000
54	D	188	TRP	0	-0.013	-0.021	17.537	-0.019	-0.019	0.000	0.000	0.000	0.000
55	D	189	SER	0	-0.095	-0.049	22.635	-0.008	-0.008	0.000	0.000	0.000	0.000
56	D	190	LEU	0	-0.010	-0.005	21.876	0.000	0.000	0.000	0.000	0.000	0.000
57	D	191	VAL	0	-0.070	-0.025	19.600	-0.009	-0.009	0.000	0.000	0.000	0.000
58	D	192	PRO	0	0.003	0.005	22.535	0.003	0.003	0.000	0.000	0.000	0.000
59	D	193	THR	0	-0.008	-0.023	23.930	-0.009	-0.009	0.000	0.000	0.000	0.000
60	D	194	ALA	0	-0.068	-0.021	26.242	0.000	0.000	0.000	0.000	0.000	0.000
61	D	195	TRP	-1	-0.939	-0.958	23.608	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:135:ACE)