FMO DATABASE

FMODB ID: X1JKZ

Calculation Name: 2JLJ-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JLJ

Chain ID: A

ChEMBL ID:

UniProt ID: P69986

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	117
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-984640.992995
FMO2-HF: Nuclear repulsion	939039.105025
FMO2-HF: Total energy	-45601.887971
FMO2-MP2: Total energy	-45738.380696

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:229:ACE)

Summations of interaction energy for fragment #1(A:229: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.
2.537	3.695	-0.015	-0.583	-0.559	-0.002

Interaction energy analysis for fragmet #1(A:229:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.011

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	A	231	SER	0	0.049	0.038	3.840	0.230	1.388	-0.015	-0.583	-0.559	-0.002
4	A	232	PRO	0	0.076	0.022	7.296	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	233	GLU	-1	-0.824	-0.910	10.154	-0.540	-0.540	0.000	0.000	0.000	0.000
6	A	234	ILE	0	-0.016	0.005	5.949	0.044	0.044	0.000	0.000	0.000	0.000
7	A	235	LYS	1	0.938	0.965	6.165	0.906	0.906	0.000	0.000	0.000	0.000
8	A	236	SER	0	-0.039	-0.018	9.488	0.160	0.160	0.000	0.000	0.000	0.000
9	A	237	LYS	1	0.988	0.993	11.780	0.579	0.579	0.000	0.000	0.000	0.000
10	A	238	ARG	1	0.936	0.969	6.724	1.073	1.073	0.000	0.000	0.000	0.000
11	A	239	ARG	1	0.950	0.984	11.999	0.504	0.504	0.000	0.000	0.000	0.000
12	A	240	GLN	0	0.018	0.015	14.530	0.030	0.030	0.000	0.000	0.000	0.000
13	A	241	PHE	0	-0.002	-0.007	14.603	0.029	0.029	0.000	0.000	0.000	0.000
14	A	242	HIS	0	0.020	-0.005	12.298	0.060	0.060	0.000	0.000	0.000	0.000
15	A	243	GLN	0	-0.028	-0.014	16.730	0.025	0.025	0.000	0.000	0.000	0.000
16	A	244	GLU	-1	-0.953	-0.983	19.669	-0.154	-0.154	0.000	0.000	0.000	0.000
17	A	245	ILE	0	-0.066	-0.012	17.991	0.017	0.017	0.000	0.000	0.000	0.000
18	A	246	GLN	0	-0.091	-0.039	21.031	0.024	0.024	0.000	0.000	0.000	0.000
19	A	247	SER	0	0.017	0.003	22.575	0.003	0.003	0.000	0.000	0.000	0.000
20	A	248	ARG	1	0.865	0.943	24.068	0.092	0.092	0.000	0.000	0.000	0.000
21	A	249	ASN	0	0.025	0.023	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	250	MET	0	0.017	0.004	30.060	0.002	0.002	0.000	0.000	0.000	0.000
23	A	251	ARG	1	0.831	0.902	31.276	0.044	0.044	0.000	0.000	0.000	0.000
24	A	252	GLU	-1	-0.828	-0.912	29.391	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	253	ASN	0	-0.006	-0.026	25.660	0.003	0.003	0.000	0.000	0.000	0.000
26	A	254	VAL	0	-0.011	0.007	28.352	0.000	0.000	0.000	0.000	0.000	0.000
27	A	255	LYS	1	0.996	1.001	30.752	0.040	0.040	0.000	0.000	0.000	0.000
28	A	256	ARG	1	0.741	0.873	22.566	0.096	0.096	0.000	0.000	0.000	0.000
29	A	257	SER	0	-0.054	-0.028	27.231	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	258	SER	0	0.009	0.002	27.472	0.003	0.003	0.000	0.000	0.000	0.000
31	A	259	VAL	0	-0.008	-0.004	27.141	0.004	0.004	0.000	0.000	0.000	0.000
32	A	260	VAL	0	0.006	0.011	27.546	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	261	VAL	0	0.015	0.012	25.083	0.007	0.007	0.000	0.000	0.000	0.000
34	A	262	ALA	0	-0.004	-0.013	27.065	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	263	ALA	0	-0.005	-0.008	28.430	0.005	0.005	0.000	0.000	0.000	0.000
36	A	264	ALA	0	-0.070	-0.070	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	265	THR	0	-0.038	-0.034	33.652	0.000	0.000	0.000	0.000	0.000	0.000
38	A	266	HIS	0	0.076	0.079	29.449	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	267	ILE	0	0.008	0.009	24.659	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	268	ALA	0	-0.018	-0.010	27.353	0.009	0.009	0.000	0.000	0.000	0.000
41	A	269	ILE	0	-0.014	-0.003	21.654	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	270	GLY	0	0.013	0.020	24.483	0.012	0.012	0.000	0.000	0.000	0.000
43	A	271	ILE	0	0.025	0.007	21.433	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	272	LEU	0	0.017	0.005	23.087	0.008	0.008	0.000	0.000	0.000	0.000
45	A	273	TYR	0	-0.002	-0.008	23.085	0.003	0.003	0.000	0.000	0.000	0.000
46	A	274	LYS	1	0.974	1.010	25.032	0.027	0.027	0.000	0.000	0.000	0.000
47	A	275	ARG	1	0.970	0.965	23.442	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	276	GLY	0	-0.016	-0.010	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	277	GLU	-1	-0.896	-0.936	25.359	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	278	THR	0	-0.029	-0.019	21.466	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	279	PRO	0	-0.023	-0.006	18.039	0.004	0.004	0.000	0.000	0.000	0.000
52	A	280	LEU	0	-0.021	-0.018	15.409	0.009	0.009	0.000	0.000	0.000	0.000
53	A	281	PRO	0	0.010	-0.001	19.361	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	282	LEU	0	0.012	0.022	17.833	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	283	VAL	0	0.023	0.012	17.874	0.009	0.009	0.000	0.000	0.000	0.000
56	A	284	THR	0	-0.033	-0.024	19.917	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	285	PHE	0	0.031	0.013	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	286	LYS	1	0.810	0.886	17.150	0.230	0.230	0.000	0.000	0.000	0.000
59	A	287	TYR	0	0.023	0.029	23.899	0.000	0.000	0.000	0.000	0.000	0.000
60	A	288	THR	0	0.063	0.006	26.215	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	289	ASP	-1	-0.867	-0.918	28.918	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	290	ALA	0	0.000	-0.007	32.310	0.003	0.003	0.000	0.000	0.000	0.000
63	A	291	GLN	0	0.015	0.008	29.461	0.000	0.000	0.000	0.000	0.000	0.000
64	A	292	VAL	0	-0.012	-0.008	30.287	0.003	0.003	0.000	0.000	0.000	0.000
65	A	293	GLN	0	-0.001	-0.007	32.769	0.002	0.002	0.000	0.000	0.000	0.000
66	A	294	THR	0	-0.011	-0.002	34.978	0.005	0.005	0.000	0.000	0.000	0.000
67	A	295	VAL	0	0.014	0.001	30.426	0.002	0.002	0.000	0.000	0.000	0.000
68	A	296	ARG	1	0.910	0.958	33.636	0.051	0.051	0.000	0.000	0.000	0.000
69	A	297	LYS	1	1.028	1.029	36.004	0.047	0.047	0.000	0.000	0.000	0.000
70	A	298	ILE	0	-0.008	-0.017	34.737	0.002	0.002	0.000	0.000	0.000	0.000
71	A	299	ALA	0	-0.021	-0.019	33.898	0.002	0.002	0.000	0.000	0.000	0.000
72	A	300	GLU	-1	-0.965	-0.974	35.695	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	301	GLU	-1	-0.892	-0.948	39.290	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	302	GLU	-1	-0.902	-0.955	36.006	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	303	GLY	0	-0.019	0.018	37.281	0.001	0.001	0.000	0.000	0.000	0.000
76	A	304	VAL	0	-0.057	-0.019	31.304	0.001	0.001	0.000	0.000	0.000	0.000
77	A	305	PRO	0	0.010	0.012	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	306	ILE	0	0.014	-0.010	31.642	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	307	LEU	0	-0.019	0.005	28.722	0.004	0.004	0.000	0.000	0.000	0.000
80	A	308	GLN	0	0.050	0.031	30.685	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	309	ARG	1	0.947	0.958	27.190	0.034	0.034	0.000	0.000	0.000	0.000
82	A	310	ILE	0	0.032	0.017	27.015	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	311	PRO	0	0.023	0.004	25.144	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	312	LEU	0	0.059	0.040	21.124	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	313	ALA	0	0.017	0.011	22.076	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	314	ARG	1	0.960	0.958	22.770	0.063	0.063	0.000	0.000	0.000	0.000
87	A	315	ALA	0	0.051	0.044	18.648	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	316	LEU	0	0.010	-0.005	17.824	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	317	TYR	0	0.002	0.006	18.349	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	318	TRP	0	-0.006	0.000	17.827	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	319	ASP	-1	-0.910	-0.943	13.650	-0.275	-0.275	0.000	0.000	0.000	0.000
92	A	320	ALA	0	-0.073	-0.036	13.269	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	321	LEU	0	-0.024	-0.014	10.445	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	322	VAL	0	0.035	0.020	14.706	0.034	0.034	0.000	0.000	0.000	0.000
95	A	323	ASP	-1	-0.787	-0.883	16.506	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	324	HIS	0	-0.083	-0.048	11.716	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	325	TYR	0	0.001	-0.012	14.122	0.010	0.010	0.000	0.000	0.000	0.000
98	A	326	ILE	0	-0.012	-0.003	14.117	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	327	PRO	0	0.004	-0.002	12.328	0.017	0.017	0.000	0.000	0.000	0.000
100	A	328	ALA	0	0.046	0.012	12.052	0.020	0.020	0.000	0.000	0.000	0.000
101	A	329	GLU	-1	-0.936	-0.961	13.711	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	330	GLN	0	0.012	-0.007	15.668	0.011	0.011	0.000	0.000	0.000	0.000
103	A	331	ILE	0	0.001	0.008	15.616	0.001	0.001	0.000	0.000	0.000	0.000
104	A	332	GLU	-1	-0.917	-0.950	19.077	0.008	0.008	0.000	0.000	0.000	0.000
105	A	333	ALA	0	0.053	0.021	21.867	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	334	THR	0	-0.019	-0.027	20.570	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	335	ALA	0	0.008	-0.001	22.926	0.001	0.001	0.000	0.000	0.000	0.000
108	A	336	GLU	-1	-0.984	-0.986	24.667	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	337	VAL	0	-0.036	-0.024	26.176	0.000	0.000	0.000	0.000	0.000	0.000
110	A	338	LEU	0	0.000	-0.012	24.062	0.000	0.000	0.000	0.000	0.000	0.000
111	A	339	ARG	1	1.007	1.020	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	340	TRP	0	-0.075	-0.036	30.571	0.000	0.000	0.000	0.000	0.000	0.000
113	A	341	LEU	0	0.008	-0.004	29.660	0.000	0.000	0.000	0.000	0.000	0.000
114	A	342	GLU	-1	-0.947	-0.975	30.119	0.003	0.003	0.000	0.000	0.000	0.000
115	A	343	ARG	1	0.878	0.940	33.281	0.007	0.007	0.000	0.000	0.000	0.000
116	A	344	GLN	0	-0.071	-0.025	35.473	0.002	0.002	0.000	0.000	0.000	0.000
117	A	345	NME	0	0.002	0.022	36.237	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:229:ACE)