FMO DATABASE

FMODB ID: PJ2Y9

Calculation Name: 1UHA-A-Xray31

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 1UHA

Chain ID: A

ChEMBL ID:

UniProt ID: P83790

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	136
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-629212.36523
FMO2-HF: Nuclear repulsion	587210.733219
FMO2-HF: Total energy	-42001.632011
FMO2-MP2: Total energy	-42103.667522

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:ALA)

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

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.
-59.712	-55.772	0.998	-2.295	-2.644	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.893

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	3	GLU	-1	-0.768	-0.874	3.835	-42.668	-41.787	0.000	-0.294	-0.588	0.001
4	A	19	CYS	0	-0.078	-0.016	6.180	3.586	3.586	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.067	0.039	9.056	-1.988	-1.988	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.891	-0.945	10.929	-22.274	-22.274	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.904	0.953	7.078	29.434	29.434	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.024	0.004	6.886	-3.647	-3.647	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.015	-0.015	7.981	1.418	1.418	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	0.015	11.321	1.755	1.755	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.921	0.979	8.071	31.368	31.368	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.974	0.984	12.202	15.523	15.523	0.000	0.000	0.000	0.000
13	A	25	CYS	0	-0.035	-0.008	7.888	2.624	2.624	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.029	0.022	12.316	1.618	1.618	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.006	-0.012	15.367	-1.070	-1.070	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.114	0.056	18.330	0.368	0.368	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.954	0.990	14.073	21.460	21.460	0.000	0.000	0.000	0.000
18	A	32	CYS	0	0.012	0.015	14.834	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.066	0.016	9.895	1.077	1.077	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.072	0.052	11.832	-1.091	-1.091	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.048	-0.029	8.435	-1.092	-1.092	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.030	-0.009	7.319	-5.307	-5.307	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.004	-0.006	2.340	-25.922	-22.863	0.998	-2.001	-2.056	-0.030
24	A	26	GLY	0	-0.004	-0.015	10.838	-0.908	-0.908	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.007	0.013	13.544	1.054	1.054	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.051	0.047	16.153	0.619	0.619	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.754	-0.875	17.544	-14.983	-14.983	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.094	-0.040	14.726	0.412	0.412	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.070	-0.035	9.971	-0.828	-0.828	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.067	0.052	18.251	0.790	0.790	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.018	-0.007	19.461	-0.874	-0.874	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.046	0.021	16.917	-0.820	-0.820	0.000	0.000	0.000	0.000
33	A	40	CYS	0	-0.007	0.028	15.812	-1.757	-1.757	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.010	-0.013	10.967	1.728	1.728	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.003	-0.021	15.040	1.022	1.022	0.000	0.000	0.000	0.000
36	A	39	GLN	0	-0.056	-0.051	16.868	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.850	-0.903	20.226	-12.710	-12.710	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.021	-0.022	19.927	0.505	0.505	0.000	0.000	0.000	0.000
39	A	43	TRP	0	-0.027	-0.041	20.577	0.600	0.600	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.854	0.949	24.779	11.404	11.404	0.000	0.000	0.000	0.000
41	A	60	CYS	0	-0.039	-0.002	27.391	-0.590	-0.590	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.072	0.040	30.092	0.264	0.264	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.952	0.973	33.506	7.998	7.998	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.894	-0.935	33.643	-9.012	-9.012	0.000	0.000	0.000	0.000
45	A	49	PHE	0	-0.072	-0.045	28.211	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.011	-0.012	30.650	-0.283	-0.283	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.009	0.000	32.724	0.057	0.057	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.796	0.918	23.015	13.179	13.179	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.020	0.016	29.084	0.251	0.251	0.000	0.000	0.000	0.000
50	A	66	CYS	0	-0.024	0.000	26.562	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.834	-0.909	21.621	-14.252	-14.252	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.913	-0.976	21.161	-14.673	-14.673	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.567	-0.891	24.799	-9.946	-9.946	0.000	0.000	0.000	0.000
54	A	58	MET	0	0.169	0.206	23.935	0.364	0.364	0.000	0.000	0.000	0.000
55	A	73	CYS	0	0.026	0.021	28.963	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.082	0.026	32.672	0.311	0.311	0.000	0.000	0.000	0.000
57	A	62	LYS	1	0.945	0.985	34.969	7.801	7.801	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.085	-0.043	35.186	0.158	0.158	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.001	0.000	32.917	-0.171	-0.171	0.000	0.000	0.000	0.000
60	A	65	TRP	0	-0.031	-0.010	26.320	-0.591	-0.591	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.055	0.008	28.094	-0.329	-0.329	0.000	0.000	0.000	0.000
62	A	68	TYR	0	-0.016	-0.022	25.957	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	69	SER	0	-0.007	-0.011	31.294	0.338	0.338	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.717	-0.869	34.050	-8.306	-8.306	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.993	-0.993	35.971	-8.511	-8.511	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.049	0.002	30.660	0.156	0.156	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.859	-0.913	36.700	-7.804	-7.804	0.000	0.000	0.000	0.000
68	A	75	ASP	-1	-0.904	-0.973	40.334	-7.621	-7.621	0.000	0.000	0.000	0.000
69	A	76	GLY	0	-0.005	-0.012	41.020	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	81	CYS	0	0.043	0.062	33.939	-0.421	-0.421	0.000	0.000	0.000	0.000
71	A	78	GLN	0	-0.046	-0.018	35.522	0.209	0.209	0.000	0.000	0.000	0.000
72	A	79	SER	0	-0.032	-0.039	33.302	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	80	GLN	0	0.011	-0.035	29.016	-0.167	-0.167	0.000	0.000	0.000	0.000
74	A	82	ASP	-2	-1.123	-1.504	35.661	-17.282	-17.282	0.000	0.000	0.000	0.000
75	A	100	CA+	2	0.288	1.369	33.500	19.452	19.452	0.000	0.000	0.000	0.000
76	A	101	HOH	0	0.027	0.017	22.905	0.208	0.208	0.000	0.000	0.000	0.000
77	A	102	HOH	0	-0.002	-0.003	30.933	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	103	HOH	0	-0.012	-0.005	37.743	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	104	HOH	0	-0.031	-0.029	37.257	0.025	0.025	0.000	0.000	0.000	0.000
80	A	105	HOH	0	-0.019	-0.027	20.847	-0.385	-0.385	0.000	0.000	0.000	0.000
81	A	106	HOH	0	0.004	0.002	15.020	-0.323	-0.323	0.000	0.000	0.000	0.000
82	A	107	HOH	0	0.022	0.007	33.659	0.111	0.111	0.000	0.000	0.000	0.000
83	A	109	HOH	0	0.015	0.014	29.003	0.104	0.104	0.000	0.000	0.000	0.000
84	A	110	HOH	0	0.031	0.019	35.419	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	111	HOH	0	0.083	-0.013	31.965	0.076	0.076	0.000	0.000	0.000	0.000
86	A	112	HOH	0	0.049	-0.026	33.839	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	113	HOH	0	0.018	0.006	8.896	1.201	1.201	0.000	0.000	0.000	0.000
88	A	114	HOH	0	0.025	0.023	15.005	-0.597	-0.597	0.000	0.000	0.000	0.000
89	A	115	HOH	0	-0.018	-0.018	15.389	0.135	0.135	0.000	0.000	0.000	0.000
90	A	116	HOH	0	-0.051	-0.043	15.430	0.539	0.539	0.000	0.000	0.000	0.000
91	A	117	HOH	0	0.042	0.023	14.140	0.193	0.193	0.000	0.000	0.000	0.000
92	A	118	HOH	0	-0.004	-0.006	12.163	-0.979	-0.979	0.000	0.000	0.000	0.000
93	A	119	HOH	0	-0.009	-0.012	22.441	0.040	0.040	0.000	0.000	0.000	0.000
94	A	120	HOH	0	0.017	0.009	32.201	0.064	0.064	0.000	0.000	0.000	0.000
95	A	121	HOH	0	-0.002	-0.005	9.555	1.365	1.365	0.000	0.000	0.000	0.000
96	A	122	HOH	0	0.002	-0.001	13.508	0.183	0.183	0.000	0.000	0.000	0.000
97	A	123	HOH	0	-0.028	-0.027	38.395	0.040	0.040	0.000	0.000	0.000	0.000
98	A	124	HOH	0	-0.047	-0.020	19.509	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	125	HOH	0	-0.023	-0.015	15.601	-0.405	-0.405	0.000	0.000	0.000	0.000
100	A	126	HOH	0	-0.031	-0.022	6.097	-1.761	-1.761	0.000	0.000	0.000	0.000
101	A	127	HOH	0	0.017	0.013	8.854	-0.474	-0.474	0.000	0.000	0.000	0.000
102	A	128	HOH	0	-0.014	-0.024	19.114	0.060	0.060	0.000	0.000	0.000	0.000
103	A	130	HOH	0	-0.010	-0.008	19.937	0.157	0.157	0.000	0.000	0.000	0.000
104	A	131	HOH	0	-0.029	-0.015	20.698	0.267	0.267	0.000	0.000	0.000	0.000
105	A	132	HOH	0	0.000	0.009	21.051	-0.242	-0.242	0.000	0.000	0.000	0.000
106	A	133	HOH	0	0.004	0.010	34.186	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	134	HOH	0	-0.024	-0.020	25.294	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	135	HOH	0	-0.058	-0.043	22.395	-0.173	-0.173	0.000	0.000	0.000	0.000
109	A	137	HOH	0	0.051	0.033	33.631	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	138	HOH	0	0.002	0.005	26.514	0.162	0.162	0.000	0.000	0.000	0.000
111	A	139	HOH	0	0.001	0.000	28.945	0.133	0.133	0.000	0.000	0.000	0.000
112	A	140	HOH	0	-0.003	-0.014	23.095	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	141	HOH	0	-0.021	-0.014	36.350	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	142	HOH	0	0.093	0.023	36.611	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	144	HOH	0	0.031	-0.039	34.607	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	145	HOH	0	-0.045	-0.038	35.582	0.029	0.029	0.000	0.000	0.000	0.000
117	A	146	HOH	0	-0.006	0.006	13.096	0.567	0.567	0.000	0.000	0.000	0.000
118	A	147	HOH	0	-0.036	-0.011	41.621	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	149	HOH	0	-0.015	-0.020	29.926	0.030	0.030	0.000	0.000	0.000	0.000
120	A	151	HOH	0	-0.033	-0.028	26.606	0.128	0.128	0.000	0.000	0.000	0.000
121	A	152	HOH	0	-0.033	-0.027	34.126	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	153	HOH	0	-0.053	-0.031	41.581	0.054	0.054	0.000	0.000	0.000	0.000
123	A	156	HOH	0	-0.051	-0.037	11.354	0.380	0.380	0.000	0.000	0.000	0.000
124	A	158	HOH	0	-0.041	-0.019	19.700	0.379	0.379	0.000	0.000	0.000	0.000
125	A	160	HOH	0	0.008	0.007	22.888	0.275	0.275	0.000	0.000	0.000	0.000
126	A	161	HOH	0	0.048	0.033	16.342	-0.307	-0.307	0.000	0.000	0.000	0.000
127	A	164	HOH	0	-0.002	0.008	14.678	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	165	HOH	0	-0.040	-0.044	19.385	0.038	0.038	0.000	0.000	0.000	0.000
129	A	167	HOH	0	-0.035	-0.018	22.154	0.226	0.226	0.000	0.000	0.000	0.000
130	A	168	HOH	0	-0.032	-0.032	11.084	-0.297	-0.297	0.000	0.000	0.000	0.000
131	A	170	HOH	0	-0.082	-0.067	39.266	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	171	HOH	0	-0.043	-0.023	41.903	0.088	0.088	0.000	0.000	0.000	0.000
133	A	172	HOH	0	-0.027	-0.013	40.356	0.061	0.061	0.000	0.000	0.000	0.000
134	A	176	HOH	0	-0.026	-0.016	31.642	0.142	0.142	0.000	0.000	0.000	0.000
135	A	178	HOH	0	-0.010	-0.009	20.470	0.273	0.273	0.000	0.000	0.000	0.000
136	A	179	HOH	0	-0.064	-0.033	7.859	0.037	0.037	0.000	0.000	0.000	0.000

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