FMO DATABASE

FMODB ID: P9YG2

Calculation Name: 3DS4-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DS4

Chain ID: B

ChEMBL ID:

UniProt ID: P12497

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	77
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-474262.213581
FMO2-HF: Nuclear repulsion	443947.756244
FMO2-HF: Total energy	-30314.457337
FMO2-MP2: Total energy	-30399.954493

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:148:ACE)

Summations of interaction energy for fragment #1(B:148: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.
-0.661	0.162	-0.011	-0.373	-0.438	0

Interaction energy analysis for fragmet #1(B:148:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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].
3	B	150	ILE	0	0.055	0.018	3.843	0.991	1.779	-0.010	-0.353	-0.424
4	B	151	LEU	0	-0.038	-0.017	6.980	0.434	0.434	0.000	0.000	0.000
5	B	152	ASP	-1	-0.854	-0.929	4.170	-1.002	-0.967	-0.001	-0.020	-0.014
6	B	153	ILE	0	-0.082	-0.019	5.615	0.424	0.424	0.000	0.000	0.000
7	B	154	ARG	1	0.894	0.939	7.783	0.195	0.195	0.000	0.000	0.000
8	B	155	GLN	0	-0.003	0.015	10.968	0.060	0.060	0.000	0.000	0.000
9	B	156	GLY	0	0.024	0.013	14.252	0.003	0.003	0.000	0.000	0.000
10	B	157	PRO	0	0.009	-0.017	15.664	-0.023	-0.023	0.000	0.000	0.000
11	B	158	LYS	1	0.936	0.953	19.174	-0.062	-0.062	0.000	0.000	0.000
12	B	159	GLU	-1	-0.760	-0.840	14.423	0.139	0.139	0.000	0.000	0.000
13	B	160	PRO	0	0.066	0.040	18.628	-0.019	-0.019	0.000	0.000	0.000
14	B	161	PHE	0	0.077	0.015	18.593	0.005	0.005	0.000	0.000	0.000
15	B	162	ARG	1	0.946	0.945	18.271	-0.008	-0.008	0.000	0.000	0.000
16	B	163	ASP	-1	-0.853	-0.912	16.496	0.078	0.078	0.000	0.000	0.000
17	B	164	TYR	0	-0.063	-0.045	12.154	0.003	0.003	0.000	0.000	0.000
18	B	165	VAL	0	0.016	-0.001	13.502	-0.025	-0.025	0.000	0.000	0.000
19	B	166	ASP	-1	-0.896	-0.939	14.706	-0.018	-0.018	0.000	0.000	0.000
20	B	167	ARG	1	0.732	0.838	9.140	-0.227	-0.227	0.000	0.000	0.000
21	B	168	PHE	0	0.026	0.010	10.048	-0.044	-0.044	0.000	0.000	0.000
22	B	169	TYR	0	0.036	-0.016	10.888	-0.094	-0.094	0.000	0.000	0.000
23	B	170	LYS	1	0.881	0.939	10.415	-0.183	-0.183	0.000	0.000	0.000
24	B	171	THR	0	-0.009	-0.006	5.726	0.083	0.083	0.000	0.000	0.000
25	B	172	LEU	0	0.032	0.015	8.230	-0.145	-0.145	0.000	0.000	0.000
26	B	173	ARG	1	0.868	0.947	10.789	0.049	0.049	0.000	0.000	0.000
27	B	174	ALA	0	-0.017	-0.009	8.665	0.036	0.036	0.000	0.000	0.000
28	B	175	GLU	-1	-0.885	-0.929	7.103	-1.885	-1.885	0.000	0.000	0.000
29	B	176	GLN	0	-0.035	-0.025	9.616	0.220	0.220	0.000	0.000	0.000
30	B	177	ALA	0	0.040	0.011	12.284	-0.050	-0.050	0.000	0.000	0.000
31	B	178	SER	0	0.043	0.029	14.783	0.034	0.034	0.000	0.000	0.000
32	B	179	GLN	0	0.026	-0.009	17.479	-0.025	-0.025	0.000	0.000	0.000
33	B	180	GLU	-1	-0.933	-0.957	19.301	-0.181	-0.181	0.000	0.000	0.000
34	B	181	VAL	0	0.024	0.006	15.057	0.000	0.000	0.000	0.000	0.000
35	B	182	LYS	1	0.886	0.948	13.103	0.343	0.343	0.000	0.000	0.000
36	B	183	ASN	0	0.063	0.026	15.998	-0.002	-0.002	0.000	0.000	0.000
37	B	184	TRP	0	0.070	0.055	15.878	-0.005	-0.005	0.000	0.000	0.000
38	B	185	MET	0	-0.041	-0.013	11.695	-0.003	-0.003	0.000	0.000	0.000
39	B	186	THR	0	-0.080	-0.051	15.761	0.016	0.016	0.000	0.000	0.000
40	B	187	GLU	-1	-0.890	-0.942	17.129	-0.118	-0.118	0.000	0.000	0.000
41	B	188	THR	0	-0.078	-0.039	18.107	0.005	0.005	0.000	0.000	0.000
42	B	189	LEU	0	-0.040	-0.019	10.554	0.021	0.021	0.000	0.000	0.000
43	B	190	LEU	0	0.012	0.017	14.455	0.014	0.014	0.000	0.000	0.000
44	B	191	VAL	0	0.056	0.033	15.505	0.034	0.034	0.000	0.000	0.000
45	B	192	GLN	0	-0.117	-0.063	15.242	0.053	0.053	0.000	0.000	0.000
46	B	193	ASN	0	-0.006	-0.017	10.216	0.050	0.050	0.000	0.000	0.000
47	B	194	ALA	0	0.026	0.032	14.082	0.036	0.036	0.000	0.000	0.000
48	B	195	ASN	0	-0.030	-0.016	16.793	-0.011	-0.011	0.000	0.000	0.000
49	B	196	PRO	0	0.024	-0.013	18.468	-0.010	-0.010	0.000	0.000	0.000
50	B	197	ASP	-1	-0.911	-0.947	21.704	0.005	0.005	0.000	0.000	0.000
51	B	198	CYS	0	0.000	0.009	20.471	-0.003	-0.003	0.000	0.000	0.000
52	B	199	LYS	1	0.889	0.952	17.975	0.099	0.099	0.000	0.000	0.000
53	B	200	THR	0	-0.019	-0.011	21.867	-0.008	-0.008	0.000	0.000	0.000
54	B	201	ILE	0	0.003	0.007	25.437	-0.003	-0.003	0.000	0.000	0.000
55	B	202	LEU	0	0.006	-0.019	20.341	-0.005	-0.005	0.000	0.000	0.000
56	B	203	LYS	1	0.882	0.938	21.798	0.104	0.104	0.000	0.000	0.000
57	B	204	ALA	0	-0.023	-0.003	25.676	-0.001	-0.001	0.000	0.000	0.000
58	B	205	LEU	0	-0.042	-0.008	25.409	0.002	0.002	0.000	0.000	0.000
59	B	206	GLY	0	0.018	0.031	27.803	0.001	0.001	0.000	0.000	0.000
60	B	207	PRO	0	-0.057	-0.058	25.949	-0.005	-0.005	0.000	0.000	0.000
61	B	208	GLY	0	0.033	0.020	25.777	0.006	0.006	0.000	0.000	0.000
62	B	209	ALA	0	0.004	0.026	25.097	0.002	0.002	0.000	0.000	0.000
63	B	210	THR	0	0.068	0.031	23.522	-0.011	-0.011	0.000	0.000	0.000
64	B	211	SER	0	0.059	0.005	19.729	0.003	0.003	0.000	0.000	0.000
65	B	212	GLU	-1	-0.955	-0.969	21.685	-0.045	-0.045	0.000	0.000	0.000
66	B	213	GLU	-1	-0.870	-0.935	24.693	-0.059	-0.059	0.000	0.000	0.000
67	B	214	MET	0	-0.069	-0.028	20.779	0.007	0.007	0.000	0.000	0.000
68	B	215	MET	0	-0.014	0.009	20.007	0.013	0.013	0.000	0.000	0.000
69	B	216	THR	0	-0.051	-0.021	23.815	0.011	0.011	0.000	0.000	0.000
70	B	217	ALA	0	-0.024	-0.007	26.395	0.006	0.006	0.000	0.000	0.000
71	B	218	CYS	0	0.001	-0.007	23.044	0.003	0.003	0.000	0.000	0.000
72	B	219	GLN	0	-0.014	0.009	23.648	0.011	0.011	0.000	0.000	0.000
73	B	220	GLY	0	0.004	0.010	24.695	0.007	0.007	0.000	0.000	0.000
74	B	221	VAL	0	0.000	0.002	24.451	0.003	0.003	0.000	0.000	0.000
75	B	222	GLY	0	-0.046	-0.022	25.099	0.005	0.005	0.000	0.000	0.000
76	B	223	GLY	0	-0.049	-0.015	26.645	0.006	0.006	0.000	0.000	0.000
77	B	224	NME	0	0.015	0.013	26.847	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:148:ACE)