FMO DATABASE

FMODB ID: PZ72N

Calculation Name: 3B4Q-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NIK0

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	161
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-715069.67751
FMO2-HF: Nuclear repulsion	676298.413003
FMO2-HF: Total energy	-38771.264507
FMO2-MP2: Total energy	-38883.161744

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:116:ACE)

Summations of interaction energy for fragment #1(A:116: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.
0.907	1.885	-0.011	-0.435	-0.532	-0.001

Interaction energy analysis for fragmet #1(A:116:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.010

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

Sort

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	118	ASN	0	-0.049	-0.021	3.861	0.791	1.769	-0.011	-0.435	-0.532	-0.001
4	A	119	SER	0	0.050	0.052	5.781	0.125	0.125	0.000	0.000	0.000	0.000
5	A	120	ALA	0	-0.023	-0.005	7.557	0.144	0.144	0.000	0.000	0.000	0.000
6	A	121	PRO	0	0.017	0.033	9.155	0.102	0.102	0.000	0.000	0.000	0.000
7	A	122	THR	0	-0.001	-0.014	8.317	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	123	PRO	0	0.041	0.000	9.935	0.017	0.017	0.000	0.000	0.000	0.000
9	A	124	ARG	1	0.939	0.965	13.117	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	125	ASP	-1	-0.744	-0.823	12.646	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	126	VAL	0	-0.001	0.010	13.923	0.008	0.008	0.000	0.000	0.000	0.000
12	A	127	VAL	0	-0.055	-0.018	16.535	0.013	0.013	0.000	0.000	0.000	0.000
13	A	128	ALA	0	0.044	0.033	18.876	0.019	0.019	0.000	0.000	0.000	0.000
14	A	129	ASN	0	0.021	0.022	20.389	0.022	0.022	0.000	0.000	0.000	0.000
15	A	130	ALA	0	0.023	0.032	22.284	0.004	0.004	0.000	0.000	0.000	0.000
16	A	131	PRO	0	0.061	0.042	24.122	0.006	0.006	0.000	0.000	0.000	0.000
17	A	132	ALA	0	0.077	0.025	24.737	0.000	0.000	0.000	0.000	0.000	0.000
18	A	133	PRO	0	-0.003	-0.006	24.507	0.005	0.005	0.000	0.000	0.000	0.000
19	A	134	VAL	0	0.041	0.031	21.145	0.006	0.006	0.000	0.000	0.000	0.000
20	A	135	GLN	0	-0.038	-0.005	20.258	0.012	0.012	0.000	0.000	0.000	0.000
21	A	136	ALA	0	0.002	0.004	19.818	0.009	0.009	0.000	0.000	0.000	0.000
22	A	137	ALA	0	-0.025	-0.004	20.457	0.013	0.013	0.000	0.000	0.000	0.000
23	A	138	VAL	0	0.025	0.009	15.204	0.015	0.015	0.000	0.000	0.000	0.000
24	A	139	ALA	0	0.006	0.003	15.639	0.016	0.016	0.000	0.000	0.000	0.000
25	A	140	GLY	0	0.045	0.035	16.123	0.027	0.027	0.000	0.000	0.000	0.000
26	A	141	ALA	0	0.006	0.007	14.812	0.028	0.028	0.000	0.000	0.000	0.000
27	A	142	GLN	0	0.043	0.015	10.514	0.001	0.001	0.000	0.000	0.000	0.000
28	A	143	GLU	-1	-0.949	-0.977	11.636	0.196	0.196	0.000	0.000	0.000	0.000
29	A	144	TYR	0	0.020	0.024	13.584	0.061	0.061	0.000	0.000	0.000	0.000
30	A	145	ALA	0	-0.018	-0.006	10.201	0.038	0.038	0.000	0.000	0.000	0.000
31	A	146	ALA	0	0.006	0.008	9.146	0.116	0.116	0.000	0.000	0.000	0.000
32	A	147	GLN	0	0.029	0.030	10.167	0.082	0.082	0.000	0.000	0.000	0.000
33	A	148	ALA	0	0.000	0.009	13.365	0.014	0.014	0.000	0.000	0.000	0.000
34	A	149	GLY	0	0.007	0.026	9.509	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	150	LEU	0	-0.029	-0.002	10.294	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	151	ASN	0	0.066	0.036	8.235	0.063	0.063	0.000	0.000	0.000	0.000
37	A	152	THR	0	0.076	0.022	7.138	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	153	GLU	-1	-0.774	-0.850	8.751	-0.552	-0.552	0.000	0.000	0.000	0.000
39	A	154	GLU	-1	-0.837	-0.881	10.936	0.054	0.054	0.000	0.000	0.000	0.000
40	A	155	LEU	0	0.019	0.010	12.567	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	156	ALA	0	0.000	0.001	13.310	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	157	VAL	0	-0.010	0.005	14.968	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	158	ASP	-1	-0.785	-0.859	16.942	0.030	0.030	0.000	0.000	0.000	0.000
44	A	159	ALA	0	0.019	0.014	18.011	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	160	LEU	0	0.010	0.014	19.110	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	161	TYR	0	-0.029	-0.089	20.860	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	162	ASN	0	-0.018	0.003	22.516	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	163	ALA	0	0.018	0.019	23.603	0.001	0.001	0.000	0.000	0.000	0.000
49	A	164	ILE	0	0.016	0.010	24.237	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	165	LYS	1	0.906	0.969	26.212	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	166	VAL	0	0.005	0.009	28.062	0.000	0.000	0.000	0.000	0.000	0.000
52	A	167	ARG	1	0.883	0.926	29.544	0.010	0.010	0.000	0.000	0.000	0.000
53	A	168	LEU	0	-0.003	-0.002	30.687	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	169	ALA	0	-0.027	-0.014	32.884	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	GLY	0	0.031	0.044	34.520	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	THR	0	-0.078	-0.065	36.423	0.000	0.000	0.000	0.000	0.000	0.000
57	A	172	GLY	0	0.044	0.010	39.376	0.001	0.001	0.000	0.000	0.000	0.000
58	A	173	LEU	0	-0.021	0.008	37.228	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.006	0.012	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	175	ILE	0	-0.009	0.002	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	176	PRO	0	0.023	0.011	31.448	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	177	PRO	0	0.073	0.020	31.206	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	178	GLN	0	0.034	0.024	29.354	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	179	ILE	0	0.020	0.016	26.352	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	180	GLU	-1	-0.789	-0.831	26.012	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	181	ALA	0	-0.022	-0.011	26.060	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	182	PHE	0	-0.001	-0.013	23.927	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	183	TYR	0	-0.033	-0.020	19.997	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	184	GLN	0	0.001	-0.008	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	185	ALA	0	-0.035	-0.005	22.032	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	186	ASN	0	-0.062	-0.020	18.396	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	187	ARG	1	0.927	0.971	17.482	0.003	0.003	0.000	0.000	0.000	0.000
73	A	188	THR	0	0.017	0.012	12.551	0.007	0.007	0.000	0.000	0.000	0.000
74	A	189	ASN	0	0.025	0.016	12.274	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	190	PHE	0	0.052	0.011	12.905	0.037	0.037	0.000	0.000	0.000	0.000
76	A	191	ASN	0	0.034	0.009	14.078	0.041	0.041	0.000	0.000	0.000	0.000
77	A	192	GLY	0	0.000	0.007	16.026	0.025	0.025	0.000	0.000	0.000	0.000
78	A	193	PHE	0	0.008	-0.007	17.613	0.028	0.028	0.000	0.000	0.000	0.000
79	A	194	TYR	0	-0.023	-0.021	18.497	0.017	0.017	0.000	0.000	0.000	0.000
80	A	195	MET	0	0.007	0.000	19.814	0.013	0.013	0.000	0.000	0.000	0.000
81	A	196	ALA	0	0.003	0.027	21.949	0.009	0.009	0.000	0.000	0.000	0.000
82	A	197	ASN	0	0.024	-0.007	23.043	0.015	0.015	0.000	0.000	0.000	0.000
83	A	198	ARG	1	0.837	0.918	23.484	0.094	0.094	0.000	0.000	0.000	0.000
84	A	199	GLY	0	0.110	0.062	25.552	0.006	0.006	0.000	0.000	0.000	0.000
85	A	200	ALA	0	-0.055	-0.040	27.857	0.007	0.007	0.000	0.000	0.000	0.000
86	A	201	ILE	0	-0.049	-0.017	23.343	0.007	0.007	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.731	-0.848	27.616	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	203	PHE	0	-0.046	-0.012	29.893	0.005	0.005	0.000	0.000	0.000	0.000
89	A	204	ILE	0	-0.012	-0.008	29.699	0.004	0.004	0.000	0.000	0.000	0.000
90	A	205	PHE	0	-0.037	-0.021	26.612	0.006	0.006	0.000	0.000	0.000	0.000
91	A	206	SER	0	-0.009	0.018	30.869	0.002	0.002	0.000	0.000	0.000	0.000
92	A	207	NME	0	0.005	0.022	32.544	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1	SO4	-2	-1.850	-1.911	29.482	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	208	HOH	0	0.030	0.023	29.063	0.000	0.000	0.000	0.000	0.000	0.000
95	A	209	HOH	0	-0.001	0.004	20.584	0.004	0.004	0.000	0.000	0.000	0.000
96	A	210	HOH	0	-0.025	-0.021	22.595	0.000	0.000	0.000	0.000	0.000	0.000
97	A	211	HOH	0	-0.042	-0.029	19.068	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	212	HOH	0	-0.033	-0.026	28.915	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	214	HOH	0	-0.044	-0.031	29.317	0.000	0.000	0.000	0.000	0.000	0.000
100	A	215	HOH	0	0.013	0.005	5.299	0.000	0.000	0.000	0.000	0.000	0.000
101	A	216	HOH	0	0.019	0.012	24.359	0.000	0.000	0.000	0.000	0.000	0.000
102	A	217	HOH	0	-0.011	-0.019	17.876	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	218	HOH	0	-0.031	-0.015	17.719	0.003	0.003	0.000	0.000	0.000	0.000
104	A	219	HOH	0	-0.041	-0.028	14.915	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	220	HOH	0	-0.018	-0.016	19.602	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	222	HOH	0	-0.042	-0.026	21.414	0.000	0.000	0.000	0.000	0.000	0.000
107	A	224	HOH	0	0.006	-0.002	18.206	0.007	0.007	0.000	0.000	0.000	0.000
108	A	225	HOH	0	-0.029	-0.026	13.210	0.020	0.020	0.000	0.000	0.000	0.000
109	A	226	HOH	0	-0.032	-0.022	24.518	0.000	0.000	0.000	0.000	0.000	0.000
110	A	227	HOH	0	-0.007	-0.012	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	229	HOH	0	0.019	0.006	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	230	HOH	0	-0.026	-0.022	17.864	0.004	0.004	0.000	0.000	0.000	0.000
113	A	231	HOH	0	-0.055	-0.066	9.601	0.006	0.006	0.000	0.000	0.000	0.000
114	A	232	HOH	0	-0.030	-0.025	27.547	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	233	HOH	0	0.017	0.007	16.566	0.001	0.001	0.000	0.000	0.000	0.000
116	A	234	HOH	0	-0.059	-0.048	17.553	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	235	HOH	0	-0.041	-0.033	16.357	0.001	0.001	0.000	0.000	0.000	0.000
118	A	237	HOH	0	-0.041	-0.025	22.480	0.001	0.001	0.000	0.000	0.000	0.000
119	A	238	HOH	0	-0.026	-0.018	30.697	0.000	0.000	0.000	0.000	0.000	0.000
120	A	239	HOH	0	0.008	0.009	27.111	0.001	0.001	0.000	0.000	0.000	0.000
121	A	240	HOH	0	-0.053	-0.028	27.152	0.000	0.000	0.000	0.000	0.000	0.000
122	A	241	HOH	0	-0.036	-0.037	8.556	0.011	0.011	0.000	0.000	0.000	0.000
123	A	242	HOH	0	-0.052	-0.048	22.153	0.004	0.004	0.000	0.000	0.000	0.000
124	A	246	HOH	0	-0.004	-0.007	27.865	0.000	0.000	0.000	0.000	0.000	0.000
125	A	247	HOH	0	-0.033	-0.032	18.327	0.005	0.005	0.000	0.000	0.000	0.000
126	A	248	HOH	0	-0.029	-0.024	30.506	0.001	0.001	0.000	0.000	0.000	0.000
127	A	249	HOH	0	-0.022	-0.018	11.749	0.035	0.035	0.000	0.000	0.000	0.000
128	A	250	HOH	0	0.028	0.017	12.672	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	251	HOH	0	-0.040	-0.023	27.023	0.001	0.001	0.000	0.000	0.000	0.000
130	A	252	HOH	0	-0.054	-0.036	26.098	0.002	0.002	0.000	0.000	0.000	0.000
131	A	256	HOH	0	-0.052	-0.035	7.321	0.106	0.106	0.000	0.000	0.000	0.000
132	A	257	HOH	0	0.001	0.002	21.978	0.000	0.000	0.000	0.000	0.000	0.000
133	A	258	HOH	0	0.035	0.021	33.957	0.000	0.000	0.000	0.000	0.000	0.000
134	A	260	HOH	0	-0.026	-0.021	16.720	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	261	HOH	0	-0.030	-0.042	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	263	HOH	0	-0.008	-0.011	34.289	0.000	0.000	0.000	0.000	0.000	0.000
137	A	264	HOH	0	-0.011	0.000	27.304	0.000	0.000	0.000	0.000	0.000	0.000
138	A	265	HOH	0	-0.037	-0.023	32.057	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	266	HOH	0	0.038	0.025	5.144	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	267	HOH	0	-0.005	-0.002	8.075	0.001	0.001	0.000	0.000	0.000	0.000
141	A	268	HOH	0	-0.050	-0.050	16.403	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	269	HOH	0	-0.045	-0.035	18.402	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	270	HOH	0	-0.045	-0.022	12.498	0.023	0.023	0.000	0.000	0.000	0.000
144	A	271	HOH	0	-0.062	-0.050	28.400	0.002	0.002	0.000	0.000	0.000	0.000
145	A	273	HOH	0	-0.026	-0.014	6.811	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	274	HOH	0	-0.024	-0.027	20.254	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	275	HOH	0	0.008	-0.010	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	276	HOH	0	-0.055	-0.030	15.922	0.009	0.009	0.000	0.000	0.000	0.000
149	A	285	HOH	0	-0.028	-0.014	33.119	0.001	0.001	0.000	0.000	0.000	0.000
150	A	293	HOH	0	-0.025	-0.019	35.175	0.001	0.001	0.000	0.000	0.000	0.000
151	A	294	HOH	0	-0.032	-0.023	7.244	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	298	HOH	0	0.015	0.020	18.193	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	299	HOH	0	0.029	0.017	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	303	HOH	0	-0.039	-0.029	10.339	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	304	HOH	0	-0.039	-0.033	10.045	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	306	HOH	0	-0.044	-0.042	25.176	0.001	0.001	0.000	0.000	0.000	0.000
157	A	307	HOH	0	-0.032	-0.018	10.875	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	311	HOH	0	-0.083	-0.031	38.114	0.000	0.000	0.000	0.000	0.000	0.000
159	A	312	HOH	0	-0.006	-0.009	36.851	0.000	0.000	0.000	0.000	0.000	0.000
160	A	313	HOH	0	-0.004	0.013	9.073	-0.042	-0.042	0.000	0.000	0.000	0.000
161	B	276	HOH	0	-0.015	-0.014	17.347	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:116:ACE)