FMO DATABASE

FMODB ID: P377L

Calculation Name: 1EHD-A-Xray30

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1EHD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S7B3

Base Structure: X-ray

Registration Date: 2018-09-06

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	119
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-638863.327742
FMO2-HF: Nuclear repulsion	598877.057697
FMO2-HF: Total energy	-39986.270046
FMO2-MP2: Total energy	-40087.266173

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:1:PCA)

Summations of interaction energy for fragment #1(A:1:PCA)

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.
-52.751	-45.685	21.68	-12.822	-15.923	0.027

Interaction energy analysis for fragmet #1(A:1:PCA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.013

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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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	18	CYS	0	-0.027	0.004	3.127	-3.876	-0.231	0.059	-1.943	-1.762	-0.001
4	A	4	GLY	0	0.029	0.017	5.563	0.396	0.396	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.025	-0.014	9.294	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.014	-0.024	9.629	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.069	-0.020	6.630	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.024	-0.012	7.089	-0.274	-0.274	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.015	-0.008	9.203	0.288	0.288	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.041	0.000	5.329	0.267	0.267	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.024	0.006	7.222	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	24	CYS	0	-0.065	-0.038	2.618	-3.229	-0.893	2.538	-1.615	-3.258	0.007
13	A	13	PRO	0	0.021	0.009	2.187	-0.128	0.002	2.817	-1.069	-1.878	0.004
14	A	14	GLY	0	0.017	0.010	4.861	2.358	2.448	-0.001	-0.007	-0.082	0.000
15	A	15	LEU	0	0.019	0.014	7.640	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.892	0.959	2.275	-19.361	-18.295	1.512	-1.024	-1.554	0.016
17	A	31	CYS	0	-0.032	-0.002	7.573	-0.726	-0.726	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.060	0.021	8.076	0.123	0.123	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.025	0.006	10.119	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.009	0.001	10.206	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.006	-0.003	8.205	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.036	-0.013	3.173	-2.969	-2.027	0.066	-0.342	-0.664	-0.001
23	A	25	GLY	0	-0.018	-0.023	4.312	0.065	0.400	-0.001	-0.060	-0.275	0.000
24	A	26	ASP	-1	-0.810	-0.917	6.637	3.760	3.760	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.048	0.025	9.749	-0.279	-0.279	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.808	-0.923	12.467	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.015	0.000	11.859	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.011	0.013	6.013	-0.320	-0.320	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.047	0.036	13.139	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.983	0.987	16.523	0.152	0.152	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.049	-0.041	13.934	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	39	CYS	0	-0.035	0.031	12.266	0.035	0.035	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.775	-0.870	11.939	-1.363	-1.363	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.057	-0.054	9.739	0.260	0.260	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.889	0.934	10.072	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	40	TRP	0	0.011	-0.002	14.065	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.014	-0.002	16.762	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.032	-0.011	17.947	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.808	-0.858	18.954	0.445	0.445	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.858	0.895	20.131	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.031	0.022	23.011	0.027	0.027	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.762	-0.855	25.458	0.214	0.214	0.000	0.000	0.000	0.000
43	A	47	HIS	1	0.884	0.935	23.220	-0.277	-0.277	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.929	1.002	22.985	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	64	CYS	0	0.001	-0.017	16.069	-0.182	-0.182	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.042	0.014	17.426	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.024	-0.004	17.666	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.019	-0.002	18.565	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.072	-0.019	19.931	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.017	0.007	17.987	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.054	-0.029	13.604	0.059	0.059	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.031	0.018	14.268	0.029	0.029	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.036	0.022	13.925	0.128	0.128	0.000	0.000	0.000	0.000
54	A	70	CYS	0	-0.005	0.024	15.248	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.042	-0.002	16.092	0.041	0.041	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.017	-0.022	17.004	0.062	0.062	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.953	-0.966	16.973	0.631	0.631	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.773	0.880	17.617	-0.506	-0.506	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.037	-0.027	16.123	0.180	0.180	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.055	0.014	17.625	0.082	0.082	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.003	-0.001	19.709	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	67	HIS	0	-0.026	-0.006	21.157	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.047	-0.019	21.247	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.010	-0.007	22.228	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.020	-0.021	20.689	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.070	0.037	20.748	0.077	0.077	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.041	0.019	22.061	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	74	ASN	0	0.068	0.016	22.377	0.074	0.074	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.949	-0.966	23.109	0.475	0.475	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.076	-0.047	20.626	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	78	SER	0	0.041	0.038	17.798	0.088	0.088	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.071	0.037	18.993	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.061	-0.004	19.479	-0.099	-0.099	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.893	0.951	21.124	-0.564	-0.564	0.000	0.000	0.000	0.000
75	A	86	CYS	0	-0.027	0.013	12.076	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	83	GLN	0	-0.020	-0.016	16.182	0.048	0.048	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.011	-0.040	11.657	0.107	0.107	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.777	0.854	10.969	-1.438	-1.438	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.064	0.036	13.489	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.007	0.009	14.999	-0.260	-0.260	0.000	0.000	0.000	0.000
81	A	89	SER	-1	-0.870	-0.907	13.245	1.476	1.476	0.000	0.000	0.000	0.000
82	A	101	HOH	0	-0.006	-0.004	7.822	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	102	HOH	0	-0.007	-0.006	19.360	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	103	HOH	0	-0.013	-0.010	9.465	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	104	HOH	0	0.001	0.003	14.718	0.044	0.044	0.000	0.000	0.000	0.000
86	A	105	HOH	0	-0.029	-0.026	17.107	0.018	0.018	0.000	0.000	0.000	0.000
87	A	106	HOH	0	0.002	0.002	2.043	-4.910	-5.900	4.730	-1.848	-1.892	0.025
88	A	107	HOH	0	-0.031	-0.023	28.171	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	108	HOH	0	0.017	0.023	25.087	0.006	0.006	0.000	0.000	0.000	0.000
90	A	109	HOH	0	0.049	0.022	15.930	0.007	0.007	0.000	0.000	0.000	0.000
91	A	110	HOH	0	0.002	0.002	10.172	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	111	HOH	0	-0.025	-0.022	9.349	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	112	HOH	0	-0.013	-0.011	17.826	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	113	HOH	0	-0.024	-0.021	2.811	-2.508	-1.121	0.298	-0.826	-0.858	-0.008
95	A	114	HOH	0	0.034	0.023	7.995	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	115	HOH	0	0.006	-0.003	26.413	0.002	0.002	0.000	0.000	0.000	0.000
97	A	116	HOH	0	0.019	0.012	12.364	0.026	0.026	0.000	0.000	0.000	0.000
98	A	118	HOH	0	0.005	-0.008	21.318	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	119	HOH	0	-0.044	-0.031	28.053	0.004	0.004	0.000	0.000	0.000	0.000
100	A	120	HOH	0	-0.019	-0.027	19.042	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	123	HOH	0	0.034	0.021	20.320	0.026	0.026	0.000	0.000	0.000	0.000
102	A	124	HOH	0	-0.010	-0.013	17.499	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	125	HOH	0	0.003	0.008	17.882	0.032	0.032	0.000	0.000	0.000	0.000
104	A	126	HOH	0	0.050	0.027	15.174	0.015	0.015	0.000	0.000	0.000	0.000
105	A	128	HOH	0	-0.004	-0.001	1.935	-10.420	-11.838	6.122	-2.622	-2.082	-0.036
106	A	129	HOH	0	-0.021	-0.010	2.030	-7.140	-7.615	3.541	-1.464	-1.602	0.021
107	A	130	HOH	0	0.035	0.021	8.846	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	131	HOH	0	-0.012	-0.009	24.968	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	132	HOH	0	0.000	-0.007	4.928	-0.395	-0.377	-0.001	-0.002	-0.016	0.000
110	A	134	HOH	0	-0.022	-0.017	20.473	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	136	HOH	0	0.035	0.017	15.757	0.020	0.020	0.000	0.000	0.000	0.000
112	A	137	HOH	0	0.016	-0.008	24.597	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	138	HOH	0	-0.051	-0.044	21.879	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	140	HOH	0	0.019	0.007	23.674	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	149	HOH	0	-0.008	-0.007	12.090	0.063	0.063	0.000	0.000	0.000	0.000
116	A	151	HOH	0	-0.006	-0.002	12.684	0.003	0.003	0.000	0.000	0.000	0.000
117	A	152	HOH	0	0.003	0.001	21.220	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	153	HOH	0	0.029	0.018	26.368	0.018	0.018	0.000	0.000	0.000	0.000
119	A	154	HOH	0	0.028	0.020	14.420	0.017	0.017	0.000	0.000	0.000	0.000

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