FMO DATABASE

FMODB ID: XYVM2

Calculation Name: 2ERW-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ERW

Chain ID: A

ChEMBL ID:

UniProt ID: Q95P16

Base Structure: X-ray

Registration Date: 2018-06-04

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	94
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-324241.371698
FMO2-HF: Nuclear repulsion	298874.130518
FMO2-HF: Total energy	-25367.24118
FMO2-MP2: Total energy	-25434.400195

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
1.789	2.762	-0.012	-0.443	-0.518	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.008

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	A	5	PRO	0	0.039	0.029	3.847	0.703	1.676	-0.012	-0.443	-0.518
4	A	31	CYS	0	-0.041	-0.018	6.756	0.330	0.330	0.000	0.000	0.000
5	A	7	ALA	0	-0.021	0.016	5.784	0.135	0.135	0.000	0.000	0.000
6	A	27	CYS	0	-0.032	0.010	7.828	0.109	0.109	0.000	0.000	0.000
7	A	9	PHE	0	0.013	0.010	10.706	-0.012	-0.012	0.000	0.000	0.000
8	A	10	ARG	1	0.995	0.971	13.673	0.164	0.164	0.000	0.000	0.000
9	A	11	ASN	0	-0.001	0.018	16.867	-0.006	-0.006	0.000	0.000	0.000
10	A	12	TYR	0	0.015	0.002	18.392	-0.011	-0.011	0.000	0.000	0.000
11	A	13	VAL	0	0.001	0.006	18.758	0.013	0.013	0.000	0.000	0.000
12	A	14	PRO	0	0.005	0.015	20.011	-0.007	-0.007	0.000	0.000	0.000
13	A	15	VAL	0	0.057	0.045	18.225	0.011	0.011	0.000	0.000	0.000
14	A	48	CYS	0	-0.042	0.026	21.606	-0.011	-0.011	0.000	0.000	0.000
15	A	17	GLY	0	0.071	0.021	20.971	0.005	0.005	0.000	0.000	0.000
16	A	18	SER	0	0.030	-0.002	21.501	0.005	0.005	0.000	0.000	0.000
17	A	19	ASP	-1	-0.725	-0.818	21.566	-0.125	-0.125	0.000	0.000	0.000
18	A	20	GLY	0	0.013	0.031	24.115	0.001	0.001	0.000	0.000	0.000
19	A	21	LYS	1	0.830	0.928	21.090	0.164	0.164	0.000	0.000	0.000
20	A	22	THR	0	-0.002	-0.020	22.696	0.002	0.002	0.000	0.000	0.000
21	A	23	TYR	0	-0.057	-0.035	17.563	-0.030	-0.030	0.000	0.000	0.000
22	A	24	GLY	0	0.038	0.007	18.964	0.018	0.018	0.000	0.000	0.000
23	A	25	ASN	0	-0.007	-0.017	14.736	-0.006	-0.006	0.000	0.000	0.000
24	A	26	PRO	0	0.106	0.045	14.613	-0.030	-0.030	0.000	0.000	0.000
25	A	28	MET	0	0.015	0.055	11.591	-0.108	-0.108	0.000	0.000	0.000
26	A	29	LEU	0	0.027	0.037	13.922	-0.032	-0.032	0.000	0.000	0.000
27	A	30	ASN	0	0.050	0.026	8.278	0.040	0.040	0.000	0.000	0.000
28	A	32	ALA	0	0.042	0.025	11.261	-0.030	-0.030	0.000	0.000	0.000
29	A	33	ALA	0	-0.008	0.012	13.095	0.007	0.007	0.000	0.000	0.000
30	A	34	GLN	0	-0.056	-0.017	8.739	0.012	0.012	0.000	0.000	0.000
31	A	35	THR	0	-0.058	-0.043	11.049	-0.011	-0.011	0.000	0.000	0.000
32	A	36	LYS	1	0.888	0.952	13.687	0.312	0.312	0.000	0.000	0.000
33	A	37	VAL	0	-0.009	0.010	16.733	0.031	0.031	0.000	0.000	0.000
34	A	38	PRO	0	0.057	0.032	17.258	0.001	0.001	0.000	0.000	0.000
35	A	39	GLY	0	0.044	0.036	17.341	0.020	0.020	0.000	0.000	0.000
36	A	40	LEU	0	-0.017	0.038	16.484	0.021	0.021	0.000	0.000	0.000
37	A	41	LYS	1	0.952	0.989	17.159	0.046	0.046	0.000	0.000	0.000
38	A	42	LEU	0	0.012	0.004	17.222	-0.007	-0.007	0.000	0.000	0.000
39	A	43	VAL	0	-0.011	0.002	19.710	0.014	0.014	0.000	0.000	0.000
40	A	44	HIS	0	0.022	0.021	23.410	0.006	0.006	0.000	0.000	0.000
41	A	45	GLU	-1	-0.811	-0.884	22.149	-0.016	-0.016	0.000	0.000	0.000
42	A	46	GLY	0	-0.006	0.021	23.792	0.001	0.001	0.000	0.000	0.000
43	A	47	ARG	1	0.822	0.870	24.801	0.062	0.062	0.000	0.000	0.000
44	A	49	GLN	0	0.022	-0.002	27.543	0.001	0.001	0.000	0.000	0.000
45	A	50	ARG	1	0.922	0.956	31.277	0.054	0.054	0.000	0.000	0.000
46	A	51	SER	0	0.098	0.042	33.157	-0.001	-0.001	0.000	0.000	0.000
47	A	52	ASN	0	-0.081	-0.041	36.350	-0.001	-0.001	0.000	0.000	0.000
48	A	53	VAL	0	-0.040	-0.010	31.276	-0.003	-0.003	0.000	0.000	0.000
49	A	54	GLU	-1	-0.780	-0.841	27.661	-0.076	-0.076	0.000	0.000	0.000
50	A	55	GLN	0	-0.017	0.017	30.341	0.001	0.001	0.000	0.000	0.000
51	A	56	PHE	-1	-0.845	-0.911	32.773	-0.031	-0.031	0.000	0.000	0.000
52	A	57	HOH	0	-0.003	-0.009	25.829	-0.004	-0.004	0.000	0.000	0.000
53	A	58	HOH	0	-0.064	-0.058	22.835	0.000	0.000	0.000	0.000	0.000
54	A	59	HOH	0	-0.042	-0.030	19.518	-0.004	-0.004	0.000	0.000	0.000
55	A	60	HOH	0	-0.070	-0.056	23.193	-0.002	-0.002	0.000	0.000	0.000
56	A	61	HOH	0	-0.002	-0.006	18.214	0.006	0.006	0.000	0.000	0.000
57	A	62	HOH	0	-0.013	-0.022	28.644	-0.001	-0.001	0.000	0.000	0.000
58	A	63	HOH	0	0.037	0.025	20.493	-0.010	-0.010	0.000	0.000	0.000
59	A	64	HOH	0	-0.021	-0.017	29.533	0.000	0.000	0.000	0.000	0.000
60	A	65	HOH	0	0.053	0.040	28.038	-0.003	-0.003	0.000	0.000	0.000
61	A	66	HOH	0	0.032	0.039	28.314	-0.002	-0.002	0.000	0.000	0.000
62	A	67	HOH	0	-0.048	-0.039	25.535	0.001	0.001	0.000	0.000	0.000
63	A	69	HOH	0	-0.018	-0.011	15.490	-0.004	-0.004	0.000	0.000	0.000
64	A	70	HOH	0	0.022	0.008	14.988	0.017	0.017	0.000	0.000	0.000
65	A	71	HOH	0	-0.041	-0.039	22.252	-0.004	-0.004	0.000	0.000	0.000
66	A	72	HOH	0	-0.008	-0.014	25.681	0.002	0.002	0.000	0.000	0.000
67	A	73	HOH	0	-0.037	-0.035	34.285	0.000	0.000	0.000	0.000	0.000
68	A	74	HOH	0	0.047	0.033	16.404	-0.009	-0.009	0.000	0.000	0.000
69	A	75	HOH	0	-0.018	-0.020	14.871	0.012	0.012	0.000	0.000	0.000
70	A	76	HOH	0	-0.050	-0.043	15.886	0.010	0.010	0.000	0.000	0.000
71	A	77	HOH	0	0.045	0.029	16.576	-0.009	-0.009	0.000	0.000	0.000
72	A	78	HOH	0	0.038	0.020	19.384	-0.008	-0.008	0.000	0.000	0.000
73	A	80	HOH	0	0.001	-0.011	37.511	-0.001	-0.001	0.000	0.000	0.000
74	A	83	HOH	0	-0.013	-0.010	13.985	0.013	0.013	0.000	0.000	0.000
75	A	85	HOH	0	-0.007	-0.015	28.658	0.001	0.001	0.000	0.000	0.000
76	A	87	HOH	0	-0.035	-0.032	27.394	0.000	0.000	0.000	0.000	0.000
77	A	88	HOH	0	-0.025	-0.027	19.899	-0.001	-0.001	0.000	0.000	0.000
78	A	90	HOH	0	-0.036	-0.044	12.488	0.008	0.008	0.000	0.000	0.000
79	A	91	HOH	0	0.005	0.000	22.316	0.001	0.001	0.000	0.000	0.000
80	A	92	HOH	0	-0.022	-0.022	31.112	0.001	0.001	0.000	0.000	0.000
81	A	99	HOH	0	0.028	0.019	35.971	-0.001	-0.001	0.000	0.000	0.000
82	A	102	HOH	0	-0.025	-0.016	21.415	0.006	0.006	0.000	0.000	0.000
83	A	103	HOH	0	-0.020	-0.012	28.361	0.001	0.001	0.000	0.000	0.000
84	A	104	HOH	0	-0.048	-0.050	20.536	0.003	0.003	0.000	0.000	0.000
85	A	105	HOH	0	-0.014	-0.031	18.031	0.000	0.000	0.000	0.000	0.000
86	A	108	HOH	0	-0.011	-0.004	21.259	0.004	0.004	0.000	0.000	0.000
87	A	109	HOH	0	-0.024	-0.021	23.694	0.000	0.000	0.000	0.000	0.000
88	A	115	HOH	0	-0.012	-0.013	13.869	0.030	0.030	0.000	0.000	0.000
89	A	116	HOH	0	-0.024	-0.016	26.718	0.000	0.000	0.000	0.000	0.000
90	A	121	HOH	0	-0.057	-0.043	26.500	-0.001	-0.001	0.000	0.000	0.000
91	A	123	HOH	0	-0.036	-0.073	11.554	0.000	0.000	0.000	0.000	0.000
92	A	124	HOH	0	0.037	0.027	21.670	-0.002	-0.002	0.000	0.000	0.000
93	A	126	HOH	0	-0.031	-0.030	20.819	0.006	0.006	0.000	0.000	0.000
94	A	130	HOH	0	-0.028	-0.028	26.302	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)