FMO DATABASE

FMODB ID: M86KZ

Calculation Name: 2PJP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | chloride ion

Ligand 3-letter code: CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PJP

Chain ID: A

ChEMBL ID:

UniProt ID: P14081

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1060579.355082
FMO2-HF: Nuclear repulsion	1010644.790421
FMO2-HF: Total energy	-49934.564661
FMO2-MP2: Total energy	-50080.239088

3D Structure Molmil

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:487:PHE)

Summations of interaction energy for fragment #1(A:487:PHE)

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.
-110.369	-85.41	13.492	-12.53	-25.923	-0.099

Interaction energy analysis for fragmet #1(A:487:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.910

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	489	GLU	-1	-0.869	-0.951	2.710	-36.568	-33.928	0.775	-1.511	-1.904	-0.011
5	A	491	GLN	0	0.018	-0.010	2.244	-14.972	-12.269	2.993	-2.023	-3.673	-0.013
6	A	492	GLN	0	0.009	0.013	2.326	-17.168	-11.809	3.254	-3.144	-5.470	-0.030
7	A	493	ALA	0	0.038	0.025	3.424	4.191	4.326	0.076	0.161	-0.372	0.000
9	A	495	TRP	0	-0.049	-0.024	3.239	-4.445	-0.720	1.501	-1.140	-4.086	-0.005
10	A	496	GLN	0	-0.020	-0.025	5.449	-0.619	-0.454	-0.001	-0.006	-0.158	0.000
40	A	526	THR	0	0.007	0.016	3.121	-4.357	-3.267	0.111	-0.336	-0.865	0.002
41	A	527	LEU	0	0.071	0.037	2.451	-8.737	-6.940	1.215	-1.121	-1.890	-0.020
42	A	528	ARG	1	0.946	0.984	5.018	26.050	26.135	-0.001	-0.005	-0.080	0.000
43	A	529	GLN	0	-0.023	-0.016	2.487	5.237	6.447	1.418	-0.711	-1.916	0.002
44	A	530	ALA	0	0.046	0.012	2.541	-2.447	-0.889	1.266	-0.763	-2.062	-0.004
45	A	531	ALA	0	-0.019	-0.003	3.486	3.234	3.188	0.071	0.192	-0.218	0.000
47	A	533	GLN	0	-0.033	-0.019	2.538	-19.776	-15.762	0.711	-2.007	-2.719	-0.019
49	A	535	ILE	0	-0.025	-0.006	2.861	0.797	1.321	0.103	-0.116	-0.510	-0.001
4	A	490	GLU	-1	-0.919	-0.956	5.316	-27.868	-27.868	0.000	0.000	0.000	0.000
8	A	494	ILE	0	-0.007	-0.018	6.340	2.713	2.713	0.000	0.000	0.000	0.000
11	A	497	LYS	1	0.853	0.942	7.574	22.269	22.269	0.000	0.000	0.000	0.000
12	A	498	ALA	0	0.023	0.003	7.023	1.620	1.620	0.000	0.000	0.000	0.000
13	A	499	GLU	-1	-0.882	-0.933	5.917	-28.758	-28.758	0.000	0.000	0.000	0.000
14	A	500	PRO	0	-0.012	-0.015	7.826	1.260	1.260	0.000	0.000	0.000	0.000
15	A	501	LEU	0	0.000	0.007	11.002	1.325	1.325	0.000	0.000	0.000	0.000
16	A	502	PHE	0	-0.056	-0.026	7.553	0.764	0.764	0.000	0.000	0.000	0.000
17	A	503	GLY	0	0.052	0.036	11.814	0.087	0.087	0.000	0.000	0.000	0.000
18	A	504	ASP	-1	-0.763	-0.876	15.061	-13.743	-13.743	0.000	0.000	0.000	0.000
19	A	505	GLU	-1	-0.933	-0.965	17.395	-12.881	-12.881	0.000	0.000	0.000	0.000
20	A	506	PRO	0	-0.086	-0.036	14.860	-0.777	-0.777	0.000	0.000	0.000	0.000
21	A	507	TRP	0	0.049	0.011	12.365	0.485	0.485	0.000	0.000	0.000	0.000
22	A	508	TRP	0	-0.081	-0.040	13.295	-0.531	-0.531	0.000	0.000	0.000	0.000
23	A	509	VAL	0	0.006	0.004	10.067	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	510	ARG	1	0.822	0.868	12.116	14.361	14.361	0.000	0.000	0.000	0.000
25	A	511	ASP	-1	-0.863	-0.927	15.102	-13.584	-13.584	0.000	0.000	0.000	0.000
26	A	512	LEU	0	0.095	0.047	9.404	0.085	0.085	0.000	0.000	0.000	0.000
27	A	513	ALA	0	-0.033	0.012	12.863	-0.280	-0.280	0.000	0.000	0.000	0.000
28	A	514	LYS	1	0.847	0.926	13.602	13.835	13.835	0.000	0.000	0.000	0.000
29	A	515	GLU	-1	-0.909	-0.947	14.999	-14.054	-14.054	0.000	0.000	0.000	0.000
30	A	516	THR	0	-0.020	-0.029	11.088	-0.322	-0.322	0.000	0.000	0.000	0.000
31	A	517	GLY	0	0.000	0.012	14.212	-0.284	-0.284	0.000	0.000	0.000	0.000
32	A	518	THR	0	-0.088	-0.055	11.088	-0.756	-0.756	0.000	0.000	0.000	0.000
33	A	519	ASP	-1	-0.761	-0.888	12.884	-18.221	-18.221	0.000	0.000	0.000	0.000
34	A	520	GLU	-1	-0.750	-0.835	12.009	-17.166	-17.166	0.000	0.000	0.000	0.000
35	A	521	GLN	0	0.009	0.004	11.923	-0.311	-0.311	0.000	0.000	0.000	0.000
36	A	522	ALA	0	0.049	0.016	9.089	-1.578	-1.578	0.000	0.000	0.000	0.000
37	A	523	MET	0	0.008	0.008	6.696	-2.768	-2.768	0.000	0.000	0.000	0.000
38	A	524	ARG	1	0.685	0.798	7.243	16.837	16.837	0.000	0.000	0.000	0.000
39	A	525	LEU	0	-0.068	-0.028	6.473	-0.337	-0.337	0.000	0.000	0.000	0.000
46	A	532	GLN	0	-0.078	-0.039	6.396	0.986	0.986	0.000	0.000	0.000	0.000
48	A	534	GLY	0	0.001	0.019	6.797	1.870	1.870	0.000	0.000	0.000	0.000
50	A	536	ILE	0	-0.008	-0.003	6.111	2.422	2.422	0.000	0.000	0.000	0.000
51	A	537	THR	0	-0.005	0.002	8.501	-0.637	-0.637	0.000	0.000	0.000	0.000
52	A	538	ALA	0	-0.022	-0.008	11.435	0.412	0.412	0.000	0.000	0.000	0.000
53	A	539	ILE	0	0.026	0.026	12.916	0.604	0.604	0.000	0.000	0.000	0.000
54	A	540	VAL	0	-0.016	-0.015	16.074	0.946	0.946	0.000	0.000	0.000	0.000
55	A	541	LYS	1	0.911	0.940	13.858	17.350	17.350	0.000	0.000	0.000	0.000
56	A	542	ASP	-1	-0.783	-0.878	12.233	-17.973	-17.973	0.000	0.000	0.000	0.000
57	A	543	ARG	1	0.910	0.958	13.209	13.547	13.547	0.000	0.000	0.000	0.000
58	A	544	TYR	0	0.007	-0.007	8.582	-0.169	-0.169	0.000	0.000	0.000	0.000
59	A	545	TYR	0	0.033	0.015	12.207	0.927	0.927	0.000	0.000	0.000	0.000
60	A	546	ARG	1	0.817	0.888	10.304	14.552	14.552	0.000	0.000	0.000	0.000
61	A	547	ASN	0	0.035	-0.004	10.289	1.617	1.617	0.000	0.000	0.000	0.000
62	A	548	ASP	-1	-0.787	-0.873	12.594	-16.384	-16.384	0.000	0.000	0.000	0.000
63	A	549	ARG	1	0.838	0.917	14.766	14.081	14.081	0.000	0.000	0.000	0.000
64	A	550	ILE	0	-0.051	-0.017	14.627	0.789	0.789	0.000	0.000	0.000	0.000
65	A	551	VAL	0	0.022	0.004	16.882	0.742	0.742	0.000	0.000	0.000	0.000
66	A	552	GLU	-1	-0.835	-0.904	19.010	-12.775	-12.775	0.000	0.000	0.000	0.000
67	A	553	PHE	0	-0.019	-0.032	18.237	0.533	0.533	0.000	0.000	0.000	0.000
68	A	554	ALA	0	-0.002	0.001	21.204	0.469	0.469	0.000	0.000	0.000	0.000
69	A	555	ASN	0	-0.049	-0.039	22.786	0.742	0.742	0.000	0.000	0.000	0.000
70	A	556	MET	0	0.029	0.024	23.277	0.350	0.350	0.000	0.000	0.000	0.000
71	A	557	ILE	0	-0.037	-0.015	24.195	0.334	0.334	0.000	0.000	0.000	0.000
72	A	558	ARG	1	0.834	0.904	25.229	11.122	11.122	0.000	0.000	0.000	0.000
73	A	559	ASP	-1	-0.901	-0.937	29.314	-9.214	-9.214	0.000	0.000	0.000	0.000
74	A	560	LEU	0	-0.024	-0.021	29.741	0.263	0.263	0.000	0.000	0.000	0.000
75	A	561	ASP	-1	-0.885	-0.954	31.528	-8.608	-8.608	0.000	0.000	0.000	0.000
76	A	562	GLN	0	-0.034	-0.012	33.381	0.366	0.366	0.000	0.000	0.000	0.000
77	A	563	GLU	-1	-0.829	-0.864	34.867	-8.077	-8.077	0.000	0.000	0.000	0.000
78	A	564	CYS	0	-0.080	-0.049	36.035	0.242	0.242	0.000	0.000	0.000	0.000
79	A	565	GLY	0	-0.015	0.011	37.078	0.178	0.178	0.000	0.000	0.000	0.000
80	A	566	SER	0	-0.090	-0.073	34.366	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	567	THR	0	0.065	0.043	28.810	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	568	CYS	0	-0.043	-0.017	31.664	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	569	ALA	0	-0.015	-0.034	30.327	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	570	ALA	0	-0.096	-0.045	31.098	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	571	ASP	-1	-0.675	-0.848	32.830	-8.230	-8.230	0.000	0.000	0.000	0.000
86	A	572	PHE	0	0.029	0.012	23.745	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	573	ARG	1	0.792	0.879	28.359	8.309	8.309	0.000	0.000	0.000	0.000
88	A	574	ASP	-1	-0.875	-0.919	29.415	-8.412	-8.412	0.000	0.000	0.000	0.000
89	A	575	ARG	1	0.759	0.845	29.251	8.758	8.758	0.000	0.000	0.000	0.000
90	A	576	LEU	0	-0.018	-0.005	22.962	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	577	GLY	0	0.021	0.029	26.454	-0.217	-0.217	0.000	0.000	0.000	0.000
92	A	578	VAL	0	-0.017	-0.007	23.883	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	579	GLY	0	0.025	0.006	26.928	0.280	0.280	0.000	0.000	0.000	0.000
94	A	580	ARG	1	1.009	0.983	26.776	8.436	8.436	0.000	0.000	0.000	0.000
95	A	581	LYS	1	0.955	0.972	23.343	11.088	11.088	0.000	0.000	0.000	0.000
96	A	582	LEU	0	-0.020	-0.007	19.870	-0.308	-0.308	0.000	0.000	0.000	0.000
97	A	583	ALA	0	0.075	0.043	22.869	-0.345	-0.345	0.000	0.000	0.000	0.000
98	A	584	ILE	0	0.016	0.002	25.097	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	585	GLN	0	-0.003	0.005	20.467	-0.348	-0.348	0.000	0.000	0.000	0.000
100	A	586	ILE	0	0.034	0.033	19.788	-0.482	-0.482	0.000	0.000	0.000	0.000
101	A	587	LEU	0	0.016	0.010	21.631	-0.142	-0.142	0.000	0.000	0.000	0.000
102	A	588	GLU	-1	-0.930	-0.982	23.978	-10.636	-10.636	0.000	0.000	0.000	0.000
103	A	589	TYR	0	-0.080	-0.033	15.788	-0.520	-0.520	0.000	0.000	0.000	0.000
104	A	590	PHE	0	0.058	0.004	20.214	-0.235	-0.235	0.000	0.000	0.000	0.000
105	A	591	ASP	-1	-0.806	-0.865	22.709	-10.388	-10.388	0.000	0.000	0.000	0.000
106	A	592	ARG	1	0.803	0.903	18.570	13.747	13.747	0.000	0.000	0.000	0.000
107	A	593	ILE	0	-0.042	-0.010	18.322	-0.330	-0.330	0.000	0.000	0.000	0.000
108	A	594	GLY	0	-0.030	-0.004	21.632	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	595	PHE	0	0.045	0.033	22.903	0.262	0.262	0.000	0.000	0.000	0.000
110	A	596	THR	0	0.008	-0.020	24.958	0.309	0.309	0.000	0.000	0.000	0.000
111	A	597	ARG	1	0.891	0.939	27.719	8.831	8.831	0.000	0.000	0.000	0.000
112	A	598	ARG	1	0.884	0.958	29.770	9.418	9.418	0.000	0.000	0.000	0.000
113	A	599	ARG	1	0.920	0.950	31.453	8.317	8.317	0.000	0.000	0.000	0.000
114	A	600	GLY	0	0.058	0.040	35.280	0.112	0.112	0.000	0.000	0.000	0.000
115	A	601	ASN	0	-0.023	-0.029	34.597	-0.359	-0.359	0.000	0.000	0.000	0.000
116	A	602	ASP	-1	-0.848	-0.876	33.576	-8.257	-8.257	0.000	0.000	0.000	0.000
117	A	603	HIS	1	0.779	0.862	28.147	9.863	9.863	0.000	0.000	0.000	0.000
118	A	604	LEU	0	0.051	0.022	31.017	0.030	0.030	0.000	0.000	0.000	0.000
119	A	605	LEU	0	0.053	0.027	28.332	-0.338	-0.338	0.000	0.000	0.000	0.000
120	A	606	ARG	1	0.717	0.862	28.372	10.470	10.470	0.000	0.000	0.000	0.000
121	A	607	ASP	-2	-1.705	-1.822	26.403	-21.449	-21.449	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:487:PHE)