FMO DATABASE

FMODB ID: PK263

Calculation Name: 4S0N-C-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S0N

Chain ID: C

ChEMBL ID:

UniProt ID: Q14527

Base Structure: X-ray

Registration Date: 2019-02-15

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	135
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1016244.833993
FMO2-HF: Nuclear repulsion	967991.690577
FMO2-HF: Total energy	-48253.143416
FMO2-MP2: Total energy	-48393.254015

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(C:51:GLY)

Summations of interaction energy for fragment #1(C:51:GLY)

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.
25.076	27.468	5.458	-3.896	-3.953	-0.055

Interaction energy analysis for fragmet #1(C:51:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.898

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	C	53	GLY	0	0.034	0.017	3.817	-0.734	-0.138	-0.003	-0.198	-0.395	0.000
4	C	54	SER	0	-0.077	-0.074	6.337	2.386	2.386	0.000	0.000	0.000	0.000
5	C	55	VAL	0	0.061	0.020	9.580	-0.511	-0.511	0.000	0.000	0.000	0.000
6	C	56	ASP	-1	-0.826	-0.871	12.608	-22.732	-22.732	0.000	0.000	0.000	0.000
7	C	57	SER	0	-0.105	-0.046	9.050	-1.117	-1.117	0.000	0.000	0.000	0.000
8	C	58	VAL	0	-0.012	-0.012	11.286	1.086	1.086	0.000	0.000	0.000	0.000
9	C	59	LEU	0	0.003	0.002	11.828	-1.889	-1.889	0.000	0.000	0.000	0.000
10	C	60	PHE	0	-0.024	-0.030	11.174	1.606	1.606	0.000	0.000	0.000	0.000
11	C	61	GLY	0	0.024	0.004	13.329	1.796	1.796	0.000	0.000	0.000	0.000
12	C	62	SER	0	-0.057	-0.010	13.179	-1.873	-1.873	0.000	0.000	0.000	0.000
13	C	63	LEU	0	0.027	0.008	13.963	1.288	1.288	0.000	0.000	0.000	0.000
14	C	64	ARG	1	0.967	0.991	14.763	14.967	14.967	0.000	0.000	0.000	0.000
15	C	65	GLY	0	0.007	-0.001	16.364	0.336	0.336	0.000	0.000	0.000	0.000
16	C	66	HIS	0	-0.017	-0.011	17.068	0.127	0.127	0.000	0.000	0.000	0.000
17	C	67	VAL	0	0.013	0.023	14.414	-0.814	-0.814	0.000	0.000	0.000	0.000
18	C	68	VAL	0	-0.008	-0.026	16.784	1.367	1.367	0.000	0.000	0.000	0.000
19	C	69	GLY	0	0.014	-0.007	18.533	-0.670	-0.670	0.000	0.000	0.000	0.000
20	C	70	LEU	0	0.044	0.021	18.684	0.011	0.011	0.000	0.000	0.000	0.000
21	C	71	ARG	1	0.941	0.977	21.284	11.211	11.211	0.000	0.000	0.000	0.000
22	C	72	TYR	0	-0.053	-0.029	21.989	0.738	0.738	0.000	0.000	0.000	0.000
23	C	73	TYR	0	-0.019	0.008	18.823	-0.216	-0.216	0.000	0.000	0.000	0.000
24	C	74	THR	0	0.024	0.006	20.395	0.180	0.180	0.000	0.000	0.000	0.000
25	C	75	GLY	0	-0.003	0.012	17.364	0.157	0.157	0.000	0.000	0.000	0.000
26	C	76	VAL	0	0.001	0.000	18.401	0.018	0.018	0.000	0.000	0.000	0.000
27	C	77	VAL	0	0.002	0.006	15.019	-1.063	-1.063	0.000	0.000	0.000	0.000
28	C	78	ASN	0	-0.043	-0.024	17.701	1.684	1.684	0.000	0.000	0.000	0.000
29	C	79	ASN	0	0.026	-0.013	17.701	-1.202	-1.202	0.000	0.000	0.000	0.000
30	C	80	ASN	0	-0.044	-0.033	17.031	0.144	0.144	0.000	0.000	0.000	0.000
31	C	81	GLU	-1	-0.859	-0.905	14.458	-18.848	-18.848	0.000	0.000	0.000	0.000
32	C	82	MET	0	-0.003	-0.015	8.827	-1.616	-1.616	0.000	0.000	0.000	0.000
33	C	83	VAL	0	-0.043	-0.015	9.707	1.587	1.587	0.000	0.000	0.000	0.000
34	C	84	ALA	0	-0.012	-0.007	6.133	-4.227	-4.227	0.000	0.000	0.000	0.000
35	C	85	LEU	0	0.007	0.002	5.593	5.362	5.362	0.000	0.000	0.000	0.000
36	C	86	GLN	0	-0.001	-0.011	4.862	-6.474	-6.381	-0.001	-0.004	-0.088	0.000
37	C	87	ARG	1	0.734	0.826	7.071	29.159	29.159	0.000	0.000	0.000	0.000
38	C	88	ASP	-1	-0.904	-0.965	9.229	-20.166	-20.166	0.000	0.000	0.000	0.000
39	C	89	PRO	0	-0.008	-0.002	11.874	1.274	1.274	0.000	0.000	0.000	0.000
40	C	90	ASN	0	0.004	0.000	14.773	1.431	1.431	0.000	0.000	0.000	0.000
41	C	91	ASN	0	0.003	0.014	16.590	1.737	1.737	0.000	0.000	0.000	0.000
42	C	92	PRO	0	0.004	0.001	18.336	0.118	0.118	0.000	0.000	0.000	0.000
43	C	93	TYR	0	-0.034	-0.017	21.037	0.785	0.785	0.000	0.000	0.000	0.000
44	C	94	ASP	-1	-0.883	-0.952	18.330	-16.674	-16.674	0.000	0.000	0.000	0.000
45	C	95	LYS	1	1.005	1.020	17.569	15.165	15.165	0.000	0.000	0.000	0.000
46	C	96	ASN	0	-0.020	-0.024	14.839	-1.251	-1.251	0.000	0.000	0.000	0.000
47	C	97	ALA	0	0.031	0.028	13.807	-1.390	-1.390	0.000	0.000	0.000	0.000
48	C	98	ILE	0	-0.011	-0.014	8.701	-1.744	-1.744	0.000	0.000	0.000	0.000
49	C	99	LYS	1	0.907	0.969	10.694	25.709	25.709	0.000	0.000	0.000	0.000
50	C	100	VAL	0	0.035	0.012	9.716	-3.075	-3.075	0.000	0.000	0.000	0.000
51	C	101	ASN	0	0.023	0.013	9.344	4.270	4.270	0.000	0.000	0.000	0.000
52	C	102	ASN	0	0.090	0.039	10.864	-2.545	-2.545	0.000	0.000	0.000	0.000
53	C	103	VAL	0	0.036	0.035	10.086	-1.637	-1.637	0.000	0.000	0.000	0.000
54	C	104	ASN	0	-0.021	-0.007	11.742	-0.770	-0.770	0.000	0.000	0.000	0.000
55	C	105	GLY	0	-0.009	0.005	11.843	0.621	0.621	0.000	0.000	0.000	0.000
56	C	106	ASN	0	-0.050	-0.015	12.863	0.547	0.547	0.000	0.000	0.000	0.000
57	C	107	GLN	0	-0.004	-0.009	14.005	-0.735	-0.735	0.000	0.000	0.000	0.000
58	C	108	VAL	0	-0.014	-0.012	14.421	1.200	1.200	0.000	0.000	0.000	0.000
59	C	109	GLY	0	0.025	-0.001	15.021	1.419	1.419	0.000	0.000	0.000	0.000
60	C	110	HIS	0	-0.026	0.001	14.227	-0.665	-0.665	0.000	0.000	0.000	0.000
61	C	111	LEU	0	0.031	0.021	10.608	0.920	0.920	0.000	0.000	0.000	0.000
62	C	112	LYS	1	0.918	0.963	14.579	15.359	15.359	0.000	0.000	0.000	0.000
63	C	113	LYS	1	1.038	1.017	17.097	12.838	12.838	0.000	0.000	0.000	0.000
64	C	114	GLU	-1	-0.865	-0.945	18.328	-14.648	-14.648	0.000	0.000	0.000	0.000
65	C	115	LEU	0	-0.014	0.003	13.934	-0.050	-0.050	0.000	0.000	0.000	0.000
66	C	116	ALA	0	0.012	0.004	13.590	-1.172	-1.172	0.000	0.000	0.000	0.000
67	C	117	GLY	0	-0.023	-0.016	14.449	-0.722	-0.722	0.000	0.000	0.000	0.000
68	C	118	ALA	0	-0.028	0.003	15.711	0.392	0.392	0.000	0.000	0.000	0.000
69	C	119	LEU	0	0.014	-0.020	10.334	-0.618	-0.618	0.000	0.000	0.000	0.000
70	C	120	ALA	0	0.025	0.025	10.585	-2.458	-2.458	0.000	0.000	0.000	0.000
71	C	121	TYR	0	0.029	0.021	11.361	-1.571	-1.571	0.000	0.000	0.000	0.000
72	C	122	ILE	0	0.019	0.007	8.355	-0.329	-0.329	0.000	0.000	0.000	0.000
73	C	123	MET	0	-0.031	-0.012	4.813	-0.639	-0.639	0.000	0.000	0.000	0.000
74	C	124	ASP	-1	-0.798	-0.858	7.615	-29.003	-29.003	0.000	0.000	0.000	0.000
75	C	125	ASN	0	-0.087	-0.047	10.225	1.305	1.305	0.000	0.000	0.000	0.000
76	C	126	LYS	1	0.895	0.952	6.503	32.054	32.054	0.000	0.000	0.000	0.000
77	C	127	LEU	0	-0.005	0.007	7.962	0.729	0.729	0.000	0.000	0.000	0.000
78	C	128	ALA	0	-0.002	-0.020	7.407	2.345	2.345	0.000	0.000	0.000	0.000
79	C	129	GLN	0	-0.046	-0.007	1.937	-41.806	-40.300	5.464	-3.669	-3.301	-0.055
80	C	130	ILE	0	-0.003	-0.013	3.931	8.990	9.107	-0.001	-0.021	-0.095	0.000
81	C	131	GLU	-1	-0.931	-0.953	4.868	-39.231	-39.151	-0.001	-0.004	-0.074	0.000
82	C	132	GLY	0	0.000	0.000	6.553	4.626	4.626	0.000	0.000	0.000	0.000
83	C	133	VAL	0	0.064	0.026	9.305	-0.194	-0.194	0.000	0.000	0.000	0.000
84	C	134	VAL	0	0.006	0.014	12.499	0.719	0.719	0.000	0.000	0.000	0.000
85	C	135	PRO	0	-0.030	0.007	15.746	0.610	0.610	0.000	0.000	0.000	0.000
86	C	136	PHE	0	0.034	-0.009	18.555	0.799	0.799	0.000	0.000	0.000	0.000
87	C	137	GLY	0	0.030	0.000	20.593	-0.477	-0.477	0.000	0.000	0.000	0.000
88	C	138	ALA	0	0.013	0.008	19.586	0.015	0.015	0.000	0.000	0.000	0.000
89	C	139	ASN	0	-0.003	0.003	20.883	-0.285	-0.285	0.000	0.000	0.000	0.000
90	C	140	ASN	0	-0.073	-0.036	23.111	0.850	0.850	0.000	0.000	0.000	0.000
91	C	141	ALA	0	0.045	0.028	24.021	-0.304	-0.304	0.000	0.000	0.000	0.000
92	C	142	PHE	0	-0.028	-0.021	24.499	-0.178	-0.178	0.000	0.000	0.000	0.000
93	C	143	THR	0	-0.030	-0.023	21.286	-0.523	-0.523	0.000	0.000	0.000	0.000
94	C	144	MET	0	0.049	0.046	17.706	0.253	0.253	0.000	0.000	0.000	0.000
95	C	145	PRO	0	-0.026	0.000	18.615	-0.709	-0.709	0.000	0.000	0.000	0.000
96	C	146	LEU	0	0.007	-0.006	11.261	-0.560	-0.560	0.000	0.000	0.000	0.000
97	C	147	HIS	0	-0.062	-0.039	13.297	1.686	1.686	0.000	0.000	0.000	0.000
98	C	148	MET	0	-0.032	-0.008	10.156	-1.901	-1.901	0.000	0.000	0.000	0.000
99	C	149	THR	0	0.059	0.024	9.703	3.502	3.502	0.000	0.000	0.000	0.000
100	C	150	PHE	0	-0.023	-0.009	8.461	-4.678	-4.678	0.000	0.000	0.000	0.000
101	C	151	TRP	0	0.061	0.025	7.359	3.683	3.683	0.000	0.000	0.000	0.000
102	C	152	GLY	0	0.038	0.008	7.701	-4.806	-4.806	0.000	0.000	0.000	0.000
103	C	153	LYS	1	0.984	1.017	9.744	27.926	27.926	0.000	0.000	0.000	0.000
104	C	154	GLU	-1	-0.711	-0.832	12.731	-17.460	-17.460	0.000	0.000	0.000	0.000
105	C	155	GLU	-1	-0.932	-0.966	15.318	-18.872	-18.872	0.000	0.000	0.000	0.000
106	C	156	ASN	0	-0.026	-0.022	11.551	1.836	1.836	0.000	0.000	0.000	0.000
107	C	157	ARG	1	0.785	0.880	14.214	17.851	17.851	0.000	0.000	0.000	0.000
108	C	158	LYS	1	0.956	0.957	15.425	14.923	14.923	0.000	0.000	0.000	0.000
109	C	159	ALA	0	0.072	0.045	15.189	0.319	0.319	0.000	0.000	0.000	0.000
110	C	160	VAL	0	0.004	0.012	11.352	-0.140	-0.140	0.000	0.000	0.000	0.000
111	C	161	SER	0	-0.001	-0.014	14.197	0.413	0.413	0.000	0.000	0.000	0.000
112	C	162	ASP	-1	-0.935	-0.967	17.210	-14.247	-14.247	0.000	0.000	0.000	0.000
113	C	163	GLN	0	-0.054	-0.016	14.594	1.276	1.276	0.000	0.000	0.000	0.000
114	C	164	LEU	0	-0.025	-0.022	13.711	0.453	0.453	0.000	0.000	0.000	0.000
115	C	165	LYS	1	0.991	1.010	17.400	13.248	13.248	0.000	0.000	0.000	0.000
116	C	166	LYS	1	0.919	0.974	20.174	15.354	15.354	0.000	0.000	0.000	0.000
117	C	167	HIS	0	-0.052	-0.029	18.902	0.314	0.314	0.000	0.000	0.000	0.000
118	C	168	GLY	0	-0.004	0.012	21.077	0.098	0.098	0.000	0.000	0.000	0.000
119	C	169	PHE	0	-0.037	-0.026	17.875	-0.089	-0.089	0.000	0.000	0.000	0.000
120	C	170	LYS	1	0.959	0.954	19.126	13.555	13.555	0.000	0.000	0.000	0.000
121	C	171	LEU	0	-0.028	0.015	13.417	0.050	0.050	0.000	0.000	0.000	0.000
122	C	172	GLY	0	-0.013	-0.011	17.393	1.198	1.198	0.000	0.000	0.000	0.000
123	C	173	PRO	0	0.018	-0.009	17.977	-0.849	-0.849	0.000	0.000	0.000	0.000
124	C	174	ALA	0	0.022	-0.001	17.088	-0.800	-0.800	0.000	0.000	0.000	0.000
125	C	0	NME	0	0.001	0.026	16.726	0.485	0.485	0.000	0.000	0.000	0.000
126	C	201	NA+	1	0.763	0.976	33.151	9.888	9.888	0.000	0.000	0.000	0.000
127	A	314	HOH	0	-0.018	-0.012	16.762	0.375	0.375	0.000	0.000	0.000	0.000
128	A	337	HOH	0	-0.051	-0.061	9.587	-1.188	-1.188	0.000	0.000	0.000	0.000
129	A	346	HOH	0	0.029	0.021	13.655	0.483	0.483	0.000	0.000	0.000	0.000
130	A	486	HOH	0	0.035	0.023	15.885	-0.341	-0.341	0.000	0.000	0.000	0.000
131	C	302	HOH	0	0.061	0.006	30.138	0.174	0.174	0.000	0.000	0.000	0.000
132	C	323	HOH	0	0.043	0.023	13.666	-0.678	-0.678	0.000	0.000	0.000	0.000
133	C	328	HOH	0	0.058	0.004	35.399	-0.138	-0.138	0.000	0.000	0.000	0.000
134	C	338	HOH	0	0.063	0.008	34.208	-0.049	-0.049	0.000	0.000	0.000	0.000
135	C	410	HOH	0	0.056	0.006	31.662	0.047	0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:51:GLY)