FMO DATABASE

FMODB ID: P373L

Calculation Name: 4IEJ-A-Xray27

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 4IEJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NPF5

Base Structure: X-ray

Registration Date: 2018-07-26

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	128
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-657800.768512
FMO2-HF: Nuclear repulsion	621223.943902
FMO2-HF: Total energy	-36576.824609
FMO2-MP2: Total energy	-36682.0446

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:132:ACE)

Summations of interaction energy for fragment #1(A:132: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.
1.71	2.471	-0.011	-0.317	-0.434	0

Interaction energy analysis for fragmet #1(A:132:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.004

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].
3	A	134	GLN	0	-0.016	0.005	3.843	1.278	2.039	-0.011	-0.317	-0.434
4	A	135	VAL	0	0.013	0.000	6.920	-0.056	-0.056	0.000	0.000	0.000
5	A	136	PRO	0	-0.008	0.010	10.254	0.037	0.037	0.000	0.000	0.000
6	A	137	VAL	0	0.020	0.008	12.670	0.070	0.070	0.000	0.000	0.000
7	A	138	TYR	0	0.008	0.009	15.995	-0.017	-0.017	0.000	0.000	0.000
8	A	139	SER	0	0.010	0.013	19.128	0.026	0.026	0.000	0.000	0.000
9	A	140	GLU	-1	-0.819	-0.933	22.493	-0.091	-0.091	0.000	0.000	0.000
10	A	141	GLN	0	0.013	0.015	25.722	0.012	0.012	0.000	0.000	0.000
11	A	142	GLU	-1	-0.746	-0.847	20.368	-0.235	-0.235	0.000	0.000	0.000
12	A	143	TYR	0	0.014	-0.020	22.506	-0.003	-0.003	0.000	0.000	0.000
13	A	144	GLN	0	-0.004	-0.004	24.447	0.004	0.004	0.000	0.000	0.000
14	A	145	LEU	0	-0.040	-0.020	26.928	0.005	0.005	0.000	0.000	0.000
15	A	146	TYR	0	-0.046	-0.034	23.493	0.002	0.002	0.000	0.000	0.000
16	A	147	LEU	0	-0.022	-0.009	20.252	-0.008	-0.008	0.000	0.000	0.000
17	A	148	HIS	0	0.018	0.038	23.826	0.005	0.005	0.000	0.000	0.000
18	A	149	ASP	-1	-0.756	-0.879	25.411	-0.097	-0.097	0.000	0.000	0.000
19	A	150	ASP	-1	-0.798	-0.882	27.471	-0.066	-0.066	0.000	0.000	0.000
20	A	151	ALA	0	-0.068	-0.014	28.222	0.006	0.006	0.000	0.000	0.000
21	A	152	TRP	0	-0.006	0.004	21.511	0.001	0.001	0.000	0.000	0.000
22	A	153	THR	0	0.091	0.068	27.120	-0.004	-0.004	0.000	0.000	0.000
23	A	154	LYS	1	0.881	0.935	24.192	0.104	0.104	0.000	0.000	0.000
24	A	155	ALA	0	0.025	0.020	24.597	-0.006	-0.006	0.000	0.000	0.000
25	A	156	GLU	-1	-0.689	-0.762	23.760	-0.060	-0.060	0.000	0.000	0.000
26	A	157	THR	0	0.010	0.000	20.241	-0.004	-0.004	0.000	0.000	0.000
27	A	158	ASP	-1	-0.799	-0.868	20.017	-0.126	-0.126	0.000	0.000	0.000
28	A	159	HIS	0	0.037	0.036	20.114	0.000	0.000	0.000	0.000	0.000
29	A	160	LEU	0	0.026	0.025	16.863	0.005	0.005	0.000	0.000	0.000
30	A	161	PHE	0	0.006	-0.006	14.500	-0.005	-0.005	0.000	0.000	0.000
31	A	162	ASP	-1	-0.763	-0.872	15.453	-0.057	-0.057	0.000	0.000	0.000
32	A	163	LEU	0	0.201	0.180	16.521	0.018	0.018	0.000	0.000	0.000
33	A	164	SER	0	0.288	0.292	12.263	0.024	0.024	0.000	0.000	0.000
34	A	165	ARG	1	1.046	1.042	11.863	0.220	0.220	0.000	0.000	0.000
35	A	166	ARG	1	1.038	0.932	12.467	0.060	0.060	0.000	0.000	0.000
36	A	167	PHE	0	0.137	0.150	14.169	0.035	0.035	0.000	0.000	0.000
37	A	168	ASP	-1	-0.444	-0.754	9.212	0.280	0.280	0.000	0.000	0.000
38	A	169	LEU	0	0.020	0.048	7.079	0.054	0.054	0.000	0.000	0.000
39	A	170	ARG	1	0.950	1.000	10.466	-0.196	-0.196	0.000	0.000	0.000
40	A	171	PHE	0	0.054	0.004	11.409	-0.007	-0.007	0.000	0.000	0.000
41	A	172	VAL	0	0.028	0.026	15.053	-0.008	-0.008	0.000	0.000	0.000
42	A	173	VAL	0	0.007	0.008	16.109	-0.005	-0.005	0.000	0.000	0.000
43	A	174	ILE	0	-0.022	-0.005	13.412	-0.009	-0.009	0.000	0.000	0.000
44	A	175	HIS	0	-0.052	-0.024	17.835	-0.004	-0.004	0.000	0.000	0.000
45	A	176	ASP	-1	-0.877	-0.929	20.585	0.038	0.038	0.000	0.000	0.000
46	A	177	ARG	1	0.855	0.932	20.016	-0.040	-0.040	0.000	0.000	0.000
47	A	178	TYR	0	-0.070	-0.045	20.530	-0.010	-0.010	0.000	0.000	0.000
48	A	179	ASP	-1	-0.806	-0.919	23.317	-0.014	-0.014	0.000	0.000	0.000
49	A	180	HIS	0	-0.067	-0.012	26.214	-0.002	-0.002	0.000	0.000	0.000
50	A	181	GLN	0	-0.051	-0.005	29.173	-0.001	-0.001	0.000	0.000	0.000
51	A	182	GLN	0	-0.042	-0.019	29.024	-0.005	-0.005	0.000	0.000	0.000
52	A	183	PHE	0	0.000	0.006	25.973	-0.006	-0.006	0.000	0.000	0.000
53	A	184	LYS	1	0.942	0.968	28.703	0.051	0.051	0.000	0.000	0.000
54	A	185	LYS	1	0.934	0.954	27.584	0.005	0.005	0.000	0.000	0.000
55	A	186	ARG	1	0.812	0.866	23.513	0.057	0.057	0.000	0.000	0.000
56	A	187	SER	0	0.010	0.003	23.565	0.006	0.006	0.000	0.000	0.000
57	A	188	VAL	0	0.027	-0.009	17.621	-0.007	-0.007	0.000	0.000	0.000
58	A	189	GLU	-1	-0.883	-0.947	18.533	-0.056	-0.056	0.000	0.000	0.000
59	A	190	ASP	-1	-0.755	-0.869	19.665	-0.067	-0.067	0.000	0.000	0.000
60	A	191	LEU	0	-0.038	-0.020	18.170	-0.016	-0.016	0.000	0.000	0.000
61	A	192	LYS	1	0.900	0.955	13.899	-0.001	-0.001	0.000	0.000	0.000
62	A	193	GLU	-1	-0.910	-0.955	16.009	-0.123	-0.123	0.000	0.000	0.000
63	A	194	ARG	1	0.818	0.925	18.498	0.109	0.109	0.000	0.000	0.000
64	A	195	TYR	0	-0.023	-0.046	9.612	0.002	0.002	0.000	0.000	0.000
65	A	196	TYR	0	0.018	0.004	8.624	0.010	0.010	0.000	0.000	0.000
66	A	197	HIS	0	0.051	0.033	14.801	-0.045	-0.045	0.000	0.000	0.000
67	A	198	ILE	0	-0.007	0.009	16.548	-0.010	-0.010	0.000	0.000	0.000
68	A	199	CYS	0	-0.094	-0.050	12.366	-0.051	-0.051	0.000	0.000	0.000
69	A	200	ALA	0	0.034	0.022	14.540	-0.026	-0.026	0.000	0.000	0.000
70	A	201	LYS	1	0.937	0.978	16.586	0.171	0.171	0.000	0.000	0.000
71	A	202	LEU	0	-0.010	-0.019	15.746	0.011	0.011	0.000	0.000	0.000
72	A	203	ALA	0	-0.016	-0.006	14.704	0.001	0.001	0.000	0.000	0.000
73	A	204	ASN	0	-0.026	-0.017	16.435	0.018	0.018	0.000	0.000	0.000
74	A	205	VAL	0	-0.056	-0.017	20.089	0.015	0.015	0.000	0.000	0.000
75	A	206	ARG	1	0.774	0.847	15.149	0.348	0.348	0.000	0.000	0.000
76	A	207	ALA	0	-0.012	0.022	19.685	-0.005	-0.005	0.000	0.000	0.000
77	A	208	NME	0	-0.004	0.006	20.748	0.011	0.011	0.000	0.000	0.000
78	A	301	CA+	2	-0.222	0.821	10.413	-0.117	-0.117	0.000	0.000	0.000
79	A	401	HOH	0	-0.035	-0.021	30.225	0.001	0.001	0.000	0.000	0.000
80	A	402	HOH	0	0.015	0.004	27.571	-0.004	-0.004	0.000	0.000	0.000
81	A	403	HOH	0	0.055	0.034	12.951	0.016	0.016	0.000	0.000	0.000
82	A	404	HOH	0	-0.011	-0.006	19.393	-0.007	-0.007	0.000	0.000	0.000
83	A	405	HOH	0	-0.055	-0.039	21.944	0.002	0.002	0.000	0.000	0.000
84	A	406	HOH	0	0.023	0.008	17.961	-0.012	-0.012	0.000	0.000	0.000
85	A	407	HOH	0	-0.009	-0.023	27.582	0.000	0.000	0.000	0.000	0.000
86	A	408	HOH	0	-0.053	-0.035	24.968	0.003	0.003	0.000	0.000	0.000
87	A	409	HOH	0	-0.009	-0.010	17.913	-0.010	-0.010	0.000	0.000	0.000
88	A	410	HOH	0	0.044	0.042	7.424	0.059	0.059	0.000	0.000	0.000
89	A	411	HOH	0	0.040	0.026	29.358	-0.001	-0.001	0.000	0.000	0.000
90	A	412	HOH	0	0.102	0.008	12.152	-0.003	-0.003	0.000	0.000	0.000
91	A	415	HOH	0	-0.034	-0.022	31.284	-0.002	-0.002	0.000	0.000	0.000
92	A	416	HOH	0	0.002	0.003	21.955	0.002	0.002	0.000	0.000	0.000
93	A	417	HOH	0	0.026	0.001	21.786	0.004	0.004	0.000	0.000	0.000
94	A	419	HOH	0	0.095	0.001	8.852	0.027	0.027	0.000	0.000	0.000
95	A	420	HOH	0	-0.005	-0.003	20.108	0.000	0.000	0.000	0.000	0.000
96	A	421	HOH	0	0.007	-0.001	6.333	0.167	0.167	0.000	0.000	0.000
97	A	422	HOH	0	0.014	0.009	28.002	0.002	0.002	0.000	0.000	0.000
98	A	424	HOH	0	0.012	0.012	22.557	-0.005	-0.005	0.000	0.000	0.000
99	A	425	HOH	0	-0.018	-0.022	29.990	0.002	0.002	0.000	0.000	0.000
100	A	426	HOH	0	0.013	0.013	22.227	0.004	0.004	0.000	0.000	0.000
101	A	427	HOH	0	-0.034	-0.036	30.846	0.000	0.000	0.000	0.000	0.000
102	A	429	HOH	0	-0.070	-0.048	9.354	0.026	0.026	0.000	0.000	0.000
103	A	430	HOH	0	-0.034	-0.024	21.790	-0.001	-0.001	0.000	0.000	0.000
104	A	431	HOH	0	-0.051	-0.040	24.338	-0.006	-0.006	0.000	0.000	0.000
105	A	433	HOH	0	-0.020	-0.010	26.215	0.000	0.000	0.000	0.000	0.000
106	A	434	HOH	0	0.021	0.022	13.665	-0.004	-0.004	0.000	0.000	0.000
107	A	437	HOH	0	-0.009	-0.015	27.465	0.000	0.000	0.000	0.000	0.000
108	A	438	HOH	0	-0.011	-0.014	21.124	-0.001	-0.001	0.000	0.000	0.000
109	A	446	HOH	0	-0.031	-0.031	25.221	0.003	0.003	0.000	0.000	0.000
110	A	449	HOH	0	-0.040	-0.038	21.699	0.009	0.009	0.000	0.000	0.000
111	A	450	HOH	0	0.002	0.013	27.211	-0.003	-0.003	0.000	0.000	0.000
112	A	451	HOH	0	0.019	-0.009	9.441	0.030	0.030	0.000	0.000	0.000
113	A	453	HOH	0	-0.009	-0.022	23.677	0.006	0.006	0.000	0.000	0.000
114	A	454	HOH	0	-0.059	-0.035	33.219	0.000	0.000	0.000	0.000	0.000
115	A	456	HOH	0	-0.005	-0.005	25.716	0.000	0.000	0.000	0.000	0.000
116	A	459	HOH	0	0.041	0.024	28.635	0.002	0.002	0.000	0.000	0.000
117	A	460	HOH	0	-0.041	-0.025	24.309	0.003	0.003	0.000	0.000	0.000
118	A	464	HOH	0	-0.026	-0.011	8.489	0.049	0.049	0.000	0.000	0.000
119	A	465	HOH	0	0.035	0.030	24.336	0.003	0.003	0.000	0.000	0.000
120	A	466	HOH	0	-0.028	-0.015	17.529	-0.008	-0.008	0.000	0.000	0.000
121	A	467	HOH	0	-0.033	-0.017	16.186	-0.010	-0.010	0.000	0.000	0.000
122	A	468	HOH	0	0.029	-0.002	6.088	0.066	0.066	0.000	0.000	0.000
123	A	470	HOH	0	-0.036	-0.020	28.416	0.002	0.002	0.000	0.000	0.000
124	A	471	HOH	0	0.095	0.005	8.557	-0.036	-0.036	0.000	0.000	0.000
125	A	472	HOH	0	0.042	0.031	21.226	-0.004	-0.004	0.000	0.000	0.000
126	A	473	HOH	0	0.097	-0.010	7.401	-0.085	-0.085	0.000	0.000	0.000
127	A	474	HOH	0	-0.018	-0.010	24.783	-0.006	-0.006	0.000	0.000	0.000
128	A	475	HOH	0	-0.063	-0.070	23.718	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:132:ACE)