FMO DATABASE

FMODB ID: X1JMZ

Calculation Name: 3ZRX-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZRX

Chain ID: B

ChEMBL ID:

UniProt ID: P0AEJ4

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	111
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-707922.994771
FMO2-HF: Nuclear repulsion	663411.082764
FMO2-HF: Total energy	-44511.912006
FMO2-MP2: Total energy	-44640.809727

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:278:ACE)

Summations of interaction energy for fragment #1(B:278: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.
-0.148	0.964	0.513	-0.654	-0.97	0.001

Interaction energy analysis for fragmet #1(B:278:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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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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	280	ILE	0	0.063	0.049	3.845	0.856	1.536	-0.008	-0.256	-0.416	0.000
4	B	281	THR	0	0.011	-0.012	2.551	0.102	0.369	0.521	-0.363	-0.424	0.001
5	B	282	ARG	1	0.962	0.994	3.965	-1.141	-0.976	0.000	-0.035	-0.130	0.000
6	B	283	PRO	0	0.031	0.009	5.599	-0.157	-0.157	0.000	0.000	0.000	0.000
7	B	284	ILE	0	0.044	0.025	7.973	-0.022	-0.022	0.000	0.000	0.000	0.000
8	B	285	ILE	0	0.010	0.017	7.349	0.004	0.004	0.000	0.000	0.000	0.000
9	B	286	GLU	-1	-0.888	-0.936	9.556	0.482	0.482	0.000	0.000	0.000	0.000
10	B	287	LEU	0	0.001	-0.002	11.568	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	288	SER	0	0.007	-0.012	12.720	-0.031	-0.031	0.000	0.000	0.000	0.000
12	B	289	ASN	0	0.012	0.015	12.271	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	290	THR	0	-0.070	-0.043	15.269	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	291	PHE	0	-0.036	-0.016	17.206	-0.020	-0.020	0.000	0.000	0.000	0.000
15	B	292	ASP	-1	-0.837	-0.918	17.413	0.138	0.138	0.000	0.000	0.000	0.000
16	B	293	LYS	1	0.928	0.964	18.271	-0.207	-0.207	0.000	0.000	0.000	0.000
17	B	294	ILE	0	-0.043	-0.023	21.105	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	295	ALA	0	-0.032	-0.004	22.846	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	296	GLU	-1	-0.963	-0.981	22.865	0.114	0.114	0.000	0.000	0.000	0.000
20	B	297	GLY	0	-0.001	-0.003	25.918	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	298	ASN	0	-0.072	-0.031	23.576	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	299	LEU	0	0.029	0.003	25.094	0.003	0.003	0.000	0.000	0.000	0.000
23	B	300	GLU	-1	-0.836	-0.906	27.067	0.049	0.049	0.000	0.000	0.000	0.000
24	B	301	ALA	0	-0.056	-0.010	21.600	0.004	0.004	0.000	0.000	0.000	0.000
25	B	302	GLU	-1	-0.935	-0.966	21.171	0.091	0.091	0.000	0.000	0.000	0.000
26	B	303	VAL	0	-0.013	-0.009	18.358	0.019	0.019	0.000	0.000	0.000	0.000
27	B	304	PRO	0	-0.001	0.014	14.419	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	305	HIS	0	-0.009	-0.041	11.107	-0.083	-0.083	0.000	0.000	0.000	0.000
29	B	306	GLN	0	0.019	-0.001	15.323	-0.042	-0.042	0.000	0.000	0.000	0.000
30	B	307	ASN	0	-0.056	-0.034	18.190	-0.022	-0.022	0.000	0.000	0.000	0.000
31	B	308	ARG	1	0.824	0.895	9.454	0.208	0.208	0.000	0.000	0.000	0.000
32	B	309	ALA	0	-0.002	-0.013	16.151	0.004	0.004	0.000	0.000	0.000	0.000
33	B	310	ASP	-1	-0.740	-0.833	12.256	-0.287	-0.287	0.000	0.000	0.000	0.000
34	B	311	GLU	-1	-0.861	-0.959	13.771	-0.297	-0.297	0.000	0.000	0.000	0.000
35	B	312	ILE	0	-0.015	0.004	10.469	0.032	0.032	0.000	0.000	0.000	0.000
36	B	313	GLY	0	0.031	0.026	14.065	0.044	0.044	0.000	0.000	0.000	0.000
37	B	314	ILE	0	-0.060	-0.028	16.974	0.024	0.024	0.000	0.000	0.000	0.000
38	B	315	LEU	0	0.009	0.011	13.959	0.016	0.016	0.000	0.000	0.000	0.000
39	B	316	ALA	0	0.066	0.045	16.212	0.018	0.018	0.000	0.000	0.000	0.000
40	B	317	LYS	1	0.903	0.949	17.921	0.049	0.049	0.000	0.000	0.000	0.000
41	B	318	SER	0	-0.125	-0.073	20.052	0.005	0.005	0.000	0.000	0.000	0.000
42	B	319	ILE	0	0.083	0.026	17.078	0.004	0.004	0.000	0.000	0.000	0.000
43	B	320	GLU	-1	-0.747	-0.824	21.121	0.047	0.047	0.000	0.000	0.000	0.000
44	B	321	ARG	1	0.920	0.959	23.283	0.021	0.021	0.000	0.000	0.000	0.000
45	B	322	LEU	0	-0.001	0.004	22.725	0.000	0.000	0.000	0.000	0.000	0.000
46	B	323	ARG	1	0.847	0.907	23.748	-0.051	-0.051	0.000	0.000	0.000	0.000
47	B	324	ARG	1	0.818	0.878	25.834	-0.020	-0.020	0.000	0.000	0.000	0.000
48	B	325	SER	0	0.023	0.020	28.813	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	326	LEU	0	0.001	-0.003	26.238	0.000	0.000	0.000	0.000	0.000	0.000
50	B	327	LYS	1	0.901	0.947	29.750	-0.042	-0.042	0.000	0.000	0.000	0.000
51	B	328	GLN	0	-0.040	-0.003	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	329	LEU	0	0.035	0.002	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	330	ALA	0	-0.051	-0.006	32.863	0.000	0.000	0.000	0.000	0.000	0.000
54	B	331	ASP	-1	-0.917	-0.970	34.853	0.035	0.035	0.000	0.000	0.000	0.000
55	B	332	ASP	-1	-0.884	-0.954	37.137	0.017	0.017	0.000	0.000	0.000	0.000
56	B	333	ARG	1	0.891	0.944	35.019	-0.037	-0.037	0.000	0.000	0.000	0.000
57	B	334	THR	0	-0.067	-0.039	37.846	0.000	0.000	0.000	0.000	0.000	0.000
58	B	335	LEU	0	-0.001	0.001	40.589	0.000	0.000	0.000	0.000	0.000	0.000
59	B	336	LEU	0	0.007	0.026	42.976	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	337	MET	0	0.039	0.006	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	338	ALA	0	-0.009	0.006	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	339	GLY	0	0.029	0.013	47.338	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	340	VAL	0	0.013	0.002	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	341	SER	0	0.005	0.003	50.590	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	342	HIS	0	-0.110	-0.060	51.511	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	343	ASP	-1	-0.875	-0.928	51.142	0.010	0.010	0.000	0.000	0.000	0.000
67	B	344	LEU	0	-0.013	-0.027	54.034	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	345	ARG	1	1.007	1.020	56.360	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	346	THR	0	-0.026	-0.007	57.776	0.000	0.000	0.000	0.000	0.000	0.000
70	B	347	PRO	0	0.001	-0.007	58.480	0.000	0.000	0.000	0.000	0.000	0.000
71	B	348	LEU	0	0.072	0.043	58.846	0.000	0.000	0.000	0.000	0.000	0.000
72	B	349	THR	0	-0.057	-0.030	61.986	0.000	0.000	0.000	0.000	0.000	0.000
73	B	350	ARG	1	0.887	0.937	62.895	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	351	ILE	0	0.034	0.027	63.988	0.000	0.000	0.000	0.000	0.000	0.000
75	B	352	ARG	1	0.930	0.973	65.411	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	353	LEU	0	-0.017	-0.011	67.281	0.000	0.000	0.000	0.000	0.000	0.000
77	B	354	ALA	0	-0.023	-0.006	69.973	0.000	0.000	0.000	0.000	0.000	0.000
78	B	355	THR	0	-0.072	-0.058	70.659	0.000	0.000	0.000	0.000	0.000	0.000
79	B	356	GLU	-1	-0.915	-0.968	71.900	0.008	0.008	0.000	0.000	0.000	0.000
80	B	357	MET	0	-0.092	-0.040	74.552	0.000	0.000	0.000	0.000	0.000	0.000
81	B	358	MET	0	-0.064	-0.002	74.929	0.000	0.000	0.000	0.000	0.000	0.000
82	B	359	SER	0	0.010	-0.001	77.965	0.000	0.000	0.000	0.000	0.000	0.000
83	B	360	GLU	-1	-0.876	-0.949	81.227	0.005	0.005	0.000	0.000	0.000	0.000
84	B	361	GLN	0	-0.082	-0.027	83.386	0.000	0.000	0.000	0.000	0.000	0.000
85	B	362	ASP	-1	-0.902	-0.947	78.657	0.005	0.005	0.000	0.000	0.000	0.000
86	B	363	GLY	0	0.032	0.006	78.561	0.000	0.000	0.000	0.000	0.000	0.000
87	B	364	TYR	0	0.003	-0.011	78.048	0.000	0.000	0.000	0.000	0.000	0.000
88	B	365	LEU	0	-0.024	-0.009	75.452	0.000	0.000	0.000	0.000	0.000	0.000
89	B	366	ALA	0	0.031	0.015	74.037	0.000	0.000	0.000	0.000	0.000	0.000
90	B	367	GLU	-1	-0.959	-0.977	73.208	0.008	0.008	0.000	0.000	0.000	0.000
91	B	368	SER	0	-0.048	-0.039	71.760	0.000	0.000	0.000	0.000	0.000	0.000
92	B	369	ILE	0	0.039	0.033	68.770	0.000	0.000	0.000	0.000	0.000	0.000
93	B	370	ASN	0	0.032	0.027	68.410	0.000	0.000	0.000	0.000	0.000	0.000
94	B	371	LYS	1	0.965	0.982	68.024	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	372	ASP	-1	-0.851	-0.918	65.881	0.009	0.009	0.000	0.000	0.000	0.000
96	B	373	ILE	0	-0.072	-0.049	63.833	0.000	0.000	0.000	0.000	0.000	0.000
97	B	374	GLU	-1	-0.980	-0.995	63.105	0.011	0.011	0.000	0.000	0.000	0.000
98	B	375	GLU	-1	-0.896	-0.941	61.892	0.013	0.013	0.000	0.000	0.000	0.000
99	B	376	CYS	0	-0.086	-0.045	59.793	0.000	0.000	0.000	0.000	0.000	0.000
100	B	377	ASN	0	-0.038	-0.033	58.559	0.001	0.001	0.000	0.000	0.000	0.000
101	B	378	ALA	0	0.055	0.038	58.207	0.001	0.001	0.000	0.000	0.000	0.000
102	B	379	ILE	0	-0.012	0.002	55.847	0.001	0.001	0.000	0.000	0.000	0.000
103	B	380	ILE	0	-0.072	-0.055	53.221	0.001	0.001	0.000	0.000	0.000	0.000
104	B	381	GLU	-1	-1.005	-1.003	53.206	0.017	0.017	0.000	0.000	0.000	0.000
105	B	382	GLN	0	0.027	0.022	53.588	0.001	0.001	0.000	0.000	0.000	0.000
106	B	383	PHE	0	-0.042	-0.007	47.482	0.001	0.001	0.000	0.000	0.000	0.000
107	B	384	ILE	0	-0.008	-0.055	47.368	0.001	0.001	0.000	0.000	0.000	0.000
108	B	385	ASP	-1	-0.894	-0.930	48.118	0.024	0.024	0.000	0.000	0.000	0.000
109	B	386	TYR	0	-0.082	-0.034	49.719	0.001	0.001	0.000	0.000	0.000	0.000
110	B	387	LEU	0	-0.124	-0.063	44.539	0.001	0.001	0.000	0.000	0.000	0.000
111	B	388	ARG	0	-0.008	0.024	44.303	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:278:ACE)