FMO DATABASE

FMODB ID: XN31Q

Calculation Name: 2JLI-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JLI

Chain ID: A

ChEMBL ID:

UniProt ID: P69986

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	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-782495.409175
FMO2-HF: Nuclear repulsion	742720.137438
FMO2-HF: Total energy	-39775.271737
FMO2-MP2: Total energy	-39894.178675

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:239:ACE)

Summations of interaction energy for fragment #1(A:239: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.
-0.067	1.523	0.009	-0.655	-0.944	-0.001

Interaction energy analysis for fragmet #1(A:239:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	241	PHE	0	0.053	0.029	3.888	0.534	1.557	-0.010	-0.482	-0.531	-0.001
4	A	242	HIS	0	0.053	0.009	3.640	-0.455	-0.217	0.005	-0.062	-0.181	0.000
5	A	243	GLN	0	-0.025	-0.007	3.633	-0.477	-0.148	0.014	-0.111	-0.232	0.000
6	A	244	GLU	-1	-0.862	-0.934	6.096	-0.314	-0.314	0.000	0.000	0.000	0.000
7	A	245	ILE	0	-0.003	0.004	8.557	0.162	0.162	0.000	0.000	0.000	0.000
8	A	246	GLN	0	-0.047	-0.041	8.922	0.064	0.064	0.000	0.000	0.000	0.000
9	A	247	SER	0	-0.006	0.001	10.526	0.086	0.086	0.000	0.000	0.000	0.000
10	A	248	ARG	1	1.007	1.056	12.396	0.161	0.161	0.000	0.000	0.000	0.000
11	A	249	ASN	0	-0.061	-0.059	13.269	0.017	0.017	0.000	0.000	0.000	0.000
12	A	250	MET	0	-0.062	-0.018	14.449	0.016	0.016	0.000	0.000	0.000	0.000
13	A	251	ARG	1	0.808	0.873	16.355	0.213	0.213	0.000	0.000	0.000	0.000
14	A	252	GLU	-1	-0.836	-0.906	18.107	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	253	ASN	0	-0.024	-0.017	17.970	0.018	0.018	0.000	0.000	0.000	0.000
16	A	254	VAL	0	-0.008	-0.006	20.291	0.011	0.011	0.000	0.000	0.000	0.000
17	A	255	LYS	1	0.956	0.990	22.371	0.116	0.116	0.000	0.000	0.000	0.000
18	A	256	ARG	1	0.799	0.915	22.272	0.032	0.032	0.000	0.000	0.000	0.000
19	A	257	SER	0	-0.052	-0.021	24.629	0.011	0.011	0.000	0.000	0.000	0.000
20	A	258	SER	0	0.012	0.002	27.242	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	259	VAL	0	-0.012	-0.004	29.600	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	260	VAL	0	-0.001	0.006	24.427	0.002	0.002	0.000	0.000	0.000	0.000
23	A	261	VAL	0	0.002	0.011	27.446	0.000	0.000	0.000	0.000	0.000	0.000
24	A	262	ALA	0	0.017	-0.011	26.104	0.001	0.001	0.000	0.000	0.000	0.000
25	A	263	ASN	0	0.008	-0.001	26.561	0.006	0.006	0.000	0.000	0.000	0.000
26	A	264	NME	0	0.047	0.035	25.830	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	264	ACE	0	0.012	-0.006	26.004	0.000	0.000	0.000	0.000	0.000	0.000
28	A	264	PRO	0	-0.014	0.010	22.750	0.001	0.001	0.000	0.000	0.000	0.000
29	A	265	THR	0	-0.002	-0.001	23.219	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	266	HIS	0	-0.051	-0.024	21.819	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	267	ILE	0	-0.008	-0.009	22.628	0.007	0.007	0.000	0.000	0.000	0.000
32	A	268	ALA	0	-0.010	-0.001	21.715	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	269	ILE	0	-0.011	-0.011	22.697	0.004	0.004	0.000	0.000	0.000	0.000
34	A	270	GLY	0	0.019	0.034	24.361	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	271	ILE	0	0.014	-0.001	25.667	0.007	0.007	0.000	0.000	0.000	0.000
36	A	272	LEU	0	0.045	0.030	28.825	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	273	TYR	0	-0.014	-0.021	30.464	0.004	0.004	0.000	0.000	0.000	0.000
38	A	274	LYS	1	0.904	0.958	33.466	0.024	0.024	0.000	0.000	0.000	0.000
39	A	275	ARG	1	0.981	0.985	36.005	0.015	0.015	0.000	0.000	0.000	0.000
40	A	276	GLY	0	0.002	0.004	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	277	GLU	-1	-0.878	-0.926	33.302	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	278	THR	0	0.001	-0.006	33.029	0.001	0.001	0.000	0.000	0.000	0.000
43	A	279	PRO	0	-0.028	-0.011	36.227	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	280	LEU	0	0.011	0.008	36.568	0.000	0.000	0.000	0.000	0.000	0.000
45	A	281	PRO	0	-0.003	-0.007	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	282	LEU	0	0.023	0.020	28.289	0.003	0.003	0.000	0.000	0.000	0.000
47	A	283	VAL	0	0.003	0.017	25.317	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	284	THR	0	-0.031	-0.026	24.236	0.005	0.005	0.000	0.000	0.000	0.000
49	A	285	PHE	0	0.015	-0.003	20.082	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	286	LYS	1	0.828	0.903	20.554	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	287	TYR	0	0.025	0.025	15.101	0.003	0.003	0.000	0.000	0.000	0.000
52	A	288	THR	0	0.016	-0.009	18.226	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	289	ASP	-1	-0.801	-0.905	17.890	0.024	0.024	0.000	0.000	0.000	0.000
54	A	290	ALA	0	0.015	0.002	14.922	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	291	GLN	0	0.013	0.002	13.156	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	292	VAL	0	0.001	0.011	16.031	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	293	GLN	0	-0.029	-0.024	17.371	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	294	THR	0	0.022	0.005	14.564	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	295	VAL	0	0.038	0.026	17.583	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	296	ARG	1	0.890	0.948	19.693	0.057	0.057	0.000	0.000	0.000	0.000
61	A	297	LYS	1	0.998	1.014	18.182	0.175	0.175	0.000	0.000	0.000	0.000
62	A	298	ILE	0	0.015	0.004	16.381	0.000	0.000	0.000	0.000	0.000	0.000
63	A	299	ALA	0	-0.011	-0.008	20.963	0.005	0.005	0.000	0.000	0.000	0.000
64	A	300	GLU	-1	-0.929	-0.973	24.239	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	301	GLU	-1	-0.919	-0.952	21.110	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	302	GLU	-1	-0.869	-0.942	22.783	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	303	GLY	0	-0.033	0.006	25.838	0.007	0.007	0.000	0.000	0.000	0.000
68	A	304	VAL	0	-0.044	-0.013	26.077	0.007	0.007	0.000	0.000	0.000	0.000
69	A	305	PRO	0	-0.016	0.003	28.065	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	306	ILE	0	0.053	0.007	24.848	0.003	0.003	0.000	0.000	0.000	0.000
71	A	307	LEU	0	-0.018	-0.004	28.914	0.001	0.001	0.000	0.000	0.000	0.000
72	A	308	GLN	0	-0.028	-0.015	30.470	0.001	0.001	0.000	0.000	0.000	0.000
73	A	309	ARG	1	0.814	0.877	31.253	0.023	0.023	0.000	0.000	0.000	0.000
74	A	310	ILE	0	0.029	0.022	30.897	0.002	0.002	0.000	0.000	0.000	0.000
75	A	311	PRO	0	0.035	0.008	31.942	0.002	0.002	0.000	0.000	0.000	0.000
76	A	312	LEU	0	0.063	0.042	32.308	0.002	0.002	0.000	0.000	0.000	0.000
77	A	313	ALA	0	0.005	0.004	27.914	0.002	0.002	0.000	0.000	0.000	0.000
78	A	314	ARG	1	0.817	0.885	27.319	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	315	ALA	0	0.052	0.028	30.221	0.004	0.004	0.000	0.000	0.000	0.000
80	A	316	LEU	0	0.036	0.014	29.050	0.003	0.003	0.000	0.000	0.000	0.000
81	A	317	TYR	0	-0.052	-0.036	22.550	0.005	0.005	0.000	0.000	0.000	0.000
82	A	318	TRP	0	-0.025	-0.008	26.937	0.008	0.008	0.000	0.000	0.000	0.000
83	A	319	ASP	-1	-0.875	-0.926	29.353	0.024	0.024	0.000	0.000	0.000	0.000
84	A	320	ALA	0	-0.035	-0.007	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	321	LEU	0	-0.016	-0.009	26.235	0.005	0.005	0.000	0.000	0.000	0.000
86	A	322	VAL	0	-0.010	-0.015	21.852	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	323	ASP	-1	-0.859	-0.922	23.829	0.011	0.011	0.000	0.000	0.000	0.000
88	A	324	HIS	0	-0.085	-0.038	26.784	0.003	0.003	0.000	0.000	0.000	0.000
89	A	325	TYR	0	-0.027	-0.034	30.052	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	326	ILE	0	-0.028	-0.015	31.732	0.003	0.003	0.000	0.000	0.000	0.000
91	A	327	PRO	0	0.045	0.028	32.770	0.000	0.000	0.000	0.000	0.000	0.000
92	A	328	ALA	0	0.039	0.008	35.857	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	329	GLU	-1	-0.901	-0.954	38.291	0.010	0.010	0.000	0.000	0.000	0.000
94	A	330	GLN	0	-0.020	-0.017	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	331	ILE	0	-0.003	0.009	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	332	GLU	-1	-0.887	-0.948	39.015	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	333	ALA	0	-0.018	-0.007	37.087	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	334	THR	0	-0.030	-0.036	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	335	ALA	0	0.023	0.008	36.195	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	336	GLU	-1	-0.799	-0.879	38.035	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	337	VAL	0	-0.038	-0.017	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	338	LEU	0	-0.015	-0.016	33.443	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	339	ARG	1	0.804	0.914	36.720	0.017	0.017	0.000	0.000	0.000	0.000
104	A	340	NME	0	0.006	0.031	38.615	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:239:ACE)