FMO DATABASE

FMODB ID: QKQLY

Calculation Name: 2CPX-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CPX

Chain ID: A

ChEMBL ID:

UniProt ID: Q96IZ5

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-831969.894412
FMO2-HF: Nuclear repulsion	786701.877675
FMO2-HF: Total energy	-45268.016737
FMO2-MP2: Total energy	-45399.876805

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:284:GLY)

Summations of interaction energy for fragment #1(A:284:GLY)

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.
58.638	59.509	-0.007	-0.353	-0.512	0

Interaction energy analysis for fragmet #1(A:284:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.914

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].
3	A	286	SER	0	0.044	0.007	3.819	-2.078	-1.207	-0.007	-0.353	-0.512
4	A	287	GLY	0	0.012	0.000	6.687	-1.309	-1.309	0.000	0.000	0.000
5	A	288	SER	0	-0.014	0.002	7.417	2.501	2.501	0.000	0.000	0.000
6	A	289	SER	0	-0.013	-0.016	9.387	-0.120	-0.120	0.000	0.000	0.000
7	A	290	GLY	0	-0.039	-0.020	12.810	0.936	0.936	0.000	0.000	0.000
8	A	291	GLU	-1	-0.899	-0.941	13.313	-21.749	-21.749	0.000	0.000	0.000
9	A	292	GLU	-1	-0.893	-0.946	16.666	-14.972	-14.972	0.000	0.000	0.000
10	A	293	ILE	0	-0.073	-0.015	18.721	0.830	0.830	0.000	0.000	0.000
11	A	294	ARG	1	1.016	1.011	19.307	11.411	11.411	0.000	0.000	0.000
12	A	295	LYS	1	0.902	0.925	16.083	17.952	17.952	0.000	0.000	0.000
13	A	296	ILE	0	0.003	0.013	20.660	0.368	0.368	0.000	0.000	0.000
14	A	297	PRO	0	0.008	-0.002	23.954	-0.214	-0.214	0.000	0.000	0.000
15	A	298	MET	0	0.023	0.011	25.928	0.129	0.129	0.000	0.000	0.000
16	A	299	PHE	0	-0.007	0.002	20.889	0.196	0.196	0.000	0.000	0.000
17	A	300	SER	0	-0.004	0.000	26.255	-0.032	-0.032	0.000	0.000	0.000
18	A	301	SER	0	-0.002	0.002	29.969	-0.022	-0.022	0.000	0.000	0.000
19	A	302	TYR	0	-0.056	-0.039	31.784	0.114	0.114	0.000	0.000	0.000
20	A	303	ASN	0	0.021	0.005	34.368	0.018	0.018	0.000	0.000	0.000
21	A	304	PRO	0	0.031	0.025	37.514	0.105	0.105	0.000	0.000	0.000
22	A	305	GLY	0	-0.027	-0.009	40.939	0.194	0.194	0.000	0.000	0.000
23	A	306	GLU	-1	-0.910	-0.957	42.762	-6.515	-6.515	0.000	0.000	0.000
24	A	307	PRO	0	-0.008	0.002	46.286	0.065	0.065	0.000	0.000	0.000
25	A	308	ASN	0	-0.032	-0.027	48.273	0.289	0.289	0.000	0.000	0.000
26	A	309	LYS	1	0.932	0.961	50.951	5.525	5.525	0.000	0.000	0.000
27	A	310	VAL	0	-0.050	-0.023	51.744	0.076	0.076	0.000	0.000	0.000
28	A	311	LEU	0	0.021	0.025	47.287	-0.095	-0.095	0.000	0.000	0.000
29	A	312	TYR	0	-0.050	-0.041	45.495	0.089	0.089	0.000	0.000	0.000
30	A	313	LEU	0	0.017	0.018	44.939	-0.164	-0.164	0.000	0.000	0.000
31	A	314	LYS	1	0.964	0.973	41.087	7.732	7.732	0.000	0.000	0.000
32	A	315	ASN	0	0.028	0.018	37.339	-0.142	-0.142	0.000	0.000	0.000
33	A	316	LEU	0	-0.003	0.009	41.139	-0.043	-0.043	0.000	0.000	0.000
34	A	317	SER	0	0.044	0.017	43.089	0.027	0.027	0.000	0.000	0.000
35	A	318	PRO	0	-0.008	-0.020	44.262	0.139	0.139	0.000	0.000	0.000
36	A	319	ARG	1	0.967	0.986	46.201	6.814	6.814	0.000	0.000	0.000
37	A	320	VAL	0	-0.034	0.003	45.530	0.076	0.076	0.000	0.000	0.000
38	A	321	THR	0	-0.004	-0.017	48.678	0.129	0.129	0.000	0.000	0.000
39	A	322	GLU	-1	-0.909	-0.977	51.680	-5.665	-5.665	0.000	0.000	0.000
40	A	323	ARG	1	0.997	1.005	53.767	5.562	5.562	0.000	0.000	0.000
41	A	324	ASP	-1	-0.762	-0.861	48.520	-6.531	-6.531	0.000	0.000	0.000
42	A	325	LEU	0	-0.026	-0.012	48.700	-0.079	-0.079	0.000	0.000	0.000
43	A	326	VAL	0	0.034	0.007	50.877	-0.031	-0.031	0.000	0.000	0.000
44	A	327	SER	0	-0.014	-0.005	50.780	0.023	0.023	0.000	0.000	0.000
45	A	328	LEU	0	-0.019	-0.005	45.356	-0.033	-0.033	0.000	0.000	0.000
46	A	329	PHE	0	-0.039	-0.045	46.398	-0.066	-0.066	0.000	0.000	0.000
47	A	330	ALA	0	0.056	0.043	51.270	0.106	0.106	0.000	0.000	0.000
48	A	331	ARG	1	0.948	0.969	47.491	6.734	6.734	0.000	0.000	0.000
49	A	332	PHE	0	-0.041	-0.021	48.434	0.027	0.027	0.000	0.000	0.000
50	A	333	GLN	0	-0.055	-0.026	54.568	0.142	0.142	0.000	0.000	0.000
51	A	334	GLU	-1	-0.888	-0.933	57.277	-5.542	-5.542	0.000	0.000	0.000
52	A	335	LYS	1	0.895	0.960	53.641	6.013	6.013	0.000	0.000	0.000
53	A	336	LYS	1	0.963	0.977	58.313	5.235	5.235	0.000	0.000	0.000
54	A	337	GLY	0	0.048	0.015	59.419	-0.085	-0.085	0.000	0.000	0.000
55	A	338	PRO	0	-0.017	-0.010	61.263	0.019	0.019	0.000	0.000	0.000
56	A	339	PRO	0	0.059	0.028	60.646	-0.100	-0.100	0.000	0.000	0.000
57	A	340	ILE	0	-0.030	-0.002	54.454	-0.002	-0.002	0.000	0.000	0.000
58	A	341	GLN	0	-0.012	0.002	57.692	-0.002	-0.002	0.000	0.000	0.000
59	A	342	PHE	0	0.038	0.013	52.605	-0.134	-0.134	0.000	0.000	0.000
60	A	343	ARG	1	0.947	0.983	54.046	5.958	5.958	0.000	0.000	0.000
61	A	344	MET	0	0.035	0.027	50.180	-0.115	-0.115	0.000	0.000	0.000
62	A	345	MET	0	-0.095	-0.040	49.166	0.109	0.109	0.000	0.000	0.000
63	A	346	THR	0	0.029	0.009	51.004	-0.120	-0.120	0.000	0.000	0.000
64	A	347	GLY	0	0.013	0.007	52.246	0.090	0.090	0.000	0.000	0.000
65	A	348	ARG	1	0.975	0.968	49.606	6.100	6.100	0.000	0.000	0.000
66	A	349	MET	0	0.031	0.029	44.402	-0.091	-0.091	0.000	0.000	0.000
67	A	350	ARG	1	0.953	0.977	47.448	6.266	6.266	0.000	0.000	0.000
68	A	351	GLY	0	0.097	0.053	44.787	-0.134	-0.134	0.000	0.000	0.000
69	A	352	GLN	0	-0.055	-0.034	44.498	-0.272	-0.272	0.000	0.000	0.000
70	A	353	ALA	0	-0.003	-0.004	47.274	0.157	0.157	0.000	0.000	0.000
71	A	354	PHE	0	-0.033	-0.021	49.028	-0.090	-0.090	0.000	0.000	0.000
72	A	355	ILE	0	0.021	0.026	49.794	0.093	0.093	0.000	0.000	0.000
73	A	356	THR	0	-0.027	-0.010	52.623	-0.068	-0.068	0.000	0.000	0.000
74	A	357	PHE	0	0.063	0.026	51.014	0.078	0.078	0.000	0.000	0.000
75	A	358	PRO	0	0.005	0.010	55.756	0.031	0.031	0.000	0.000	0.000
76	A	359	ASN	0	0.020	-0.007	56.471	0.063	0.063	0.000	0.000	0.000
77	A	360	LYS	1	0.916	0.940	51.920	5.937	5.937	0.000	0.000	0.000
78	A	361	GLU	-1	-0.851	-0.903	51.080	-6.008	-6.008	0.000	0.000	0.000
79	A	362	ILE	0	0.013	0.003	50.844	-0.131	-0.131	0.000	0.000	0.000
80	A	363	ALA	0	0.007	0.014	50.698	-0.096	-0.096	0.000	0.000	0.000
81	A	364	TRP	0	0.051	0.015	43.585	-0.040	-0.040	0.000	0.000	0.000
82	A	365	GLN	0	-0.004	-0.001	46.168	-0.142	-0.142	0.000	0.000	0.000
83	A	366	ALA	0	-0.004	-0.003	46.435	-0.131	-0.131	0.000	0.000	0.000
84	A	367	LEU	0	-0.001	-0.011	41.994	-0.111	-0.111	0.000	0.000	0.000
85	A	368	HIS	0	-0.010	-0.023	39.370	-0.105	-0.105	0.000	0.000	0.000
86	A	369	LEU	0	-0.034	-0.019	41.411	-0.164	-0.164	0.000	0.000	0.000
87	A	370	VAL	0	-0.055	-0.015	42.704	-0.078	-0.078	0.000	0.000	0.000
88	A	371	ASN	0	0.028	0.028	36.637	-0.080	-0.080	0.000	0.000	0.000
89	A	372	GLY	0	0.030	0.024	36.777	-0.178	-0.178	0.000	0.000	0.000
90	A	373	TYR	0	-0.016	0.000	37.357	-0.148	-0.148	0.000	0.000	0.000
91	A	374	LYS	1	0.948	0.971	32.980	9.430	9.430	0.000	0.000	0.000
92	A	375	LEU	0	0.027	0.013	39.000	0.129	0.129	0.000	0.000	0.000
93	A	376	TYR	0	-0.079	-0.070	41.358	-0.134	-0.134	0.000	0.000	0.000
94	A	377	GLY	0	0.032	0.028	37.840	-0.019	-0.019	0.000	0.000	0.000
95	A	378	LYS	1	0.848	0.924	37.765	8.155	8.155	0.000	0.000	0.000
96	A	379	ILE	0	0.030	0.008	33.812	0.001	0.001	0.000	0.000	0.000
97	A	380	LEU	0	-0.008	0.007	37.301	0.040	0.040	0.000	0.000	0.000
98	A	381	VAL	0	0.000	0.007	37.345	-0.084	-0.084	0.000	0.000	0.000
99	A	382	ILE	0	-0.049	-0.029	40.055	0.254	0.254	0.000	0.000	0.000
100	A	383	GLU	-1	-0.830	-0.922	40.992	-7.855	-7.855	0.000	0.000	0.000
101	A	384	PHE	0	0.031	0.023	43.867	0.219	0.219	0.000	0.000	0.000
102	A	385	GLY	0	-0.033	-0.013	46.824	-0.018	-0.018	0.000	0.000	0.000
103	A	386	LYS	1	0.952	0.963	48.158	6.431	6.431	0.000	0.000	0.000
104	A	387	ASN	0	0.057	0.037	51.284	0.087	0.087	0.000	0.000	0.000
105	A	388	LYS	1	0.969	0.976	54.252	5.592	5.592	0.000	0.000	0.000
106	A	389	LYS	1	0.912	0.948	56.390	5.138	5.138	0.000	0.000	0.000
107	A	390	GLN	0	0.062	0.039	59.250	0.112	0.112	0.000	0.000	0.000
108	A	391	ARG	1	0.954	0.966	61.316	4.896	4.896	0.000	0.000	0.000
109	A	392	SER	0	0.018	0.019	64.272	-0.028	-0.028	0.000	0.000	0.000
110	A	393	SER	0	-0.016	-0.020	65.596	0.069	0.069	0.000	0.000	0.000
111	A	394	GLY	0	0.049	0.015	68.255	-0.065	-0.065	0.000	0.000	0.000
112	A	395	PRO	0	-0.036	-0.001	70.450	0.006	0.006	0.000	0.000	0.000
113	A	396	SER	0	-0.029	-0.017	70.694	0.059	0.059	0.000	0.000	0.000
114	A	397	SER	0	-0.002	0.004	73.594	0.005	0.005	0.000	0.000	0.000
115	A	398	GLY	-1	-0.928	-0.947	75.158	-4.213	-4.213	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:284:GLY)