FMO DATABASE

FMODB ID: V6Q61

Calculation Name: 4CPC-E-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CPC

Chain ID: E

ChEMBL ID:

UniProt ID: Q8IZU3

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-835404.149767
FMO2-HF: Nuclear repulsion	773306.282336
FMO2-HF: Total energy	-62097.867431
FMO2-MP2: Total energy	-62275.206299

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(E:82:ASN)

Summations of interaction energy for fragment #1(E:82:ASN)

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.
153.111	157.426	0.242	-1.584	-2.973	0.001

Interaction energy analysis for fragmet #1(E:82:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.916 / q_NPA : 0.949

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	E	84	ALA	0	0.055	0.022	3.238	7.021	8.781	-0.001	-0.766	-0.993	-0.001
4	E	85	LEU	0	0.006	0.011	2.979	7.181	8.455	0.122	-0.427	-0.969	-0.001
5	E	86	LEU	0	0.046	0.021	3.202	5.434	6.715	0.121	-0.391	-1.011	0.003
6	E	87	ALA	0	0.004	0.005	5.987	4.212	4.212	0.000	0.000	0.000	0.000
7	E	88	LYS	1	0.955	0.974	7.895	31.653	31.653	0.000	0.000	0.000	0.000
8	E	89	ARG	1	0.968	0.993	6.147	31.488	31.488	0.000	0.000	0.000	0.000
9	E	90	LYS	1	1.045	1.025	9.921	22.327	22.327	0.000	0.000	0.000	0.000
10	E	91	ARG	1	0.955	0.976	11.878	22.124	22.124	0.000	0.000	0.000	0.000
11	E	92	LEU	0	0.010	0.006	12.656	1.367	1.367	0.000	0.000	0.000	0.000
12	E	93	GLU	-1	-0.872	-0.927	12.004	-20.046	-20.046	0.000	0.000	0.000	0.000
13	E	94	MET	0	-0.038	-0.029	15.704	1.203	1.203	0.000	0.000	0.000	0.000
14	E	95	TYR	0	0.029	0.021	17.861	0.761	0.761	0.000	0.000	0.000	0.000
15	E	96	THR	0	0.020	0.006	18.290	0.937	0.937	0.000	0.000	0.000	0.000
16	E	97	LYS	1	0.963	0.979	19.702	14.462	14.462	0.000	0.000	0.000	0.000
17	E	98	ALA	0	0.007	0.003	21.624	0.634	0.634	0.000	0.000	0.000	0.000
18	E	99	SER	0	0.015	0.007	23.207	0.681	0.681	0.000	0.000	0.000	0.000
19	E	100	LEU	0	0.023	0.019	22.731	0.542	0.542	0.000	0.000	0.000	0.000
20	E	101	LYS	1	0.960	0.992	25.814	11.009	11.009	0.000	0.000	0.000	0.000
21	E	102	THR	0	-0.008	-0.020	27.616	0.467	0.467	0.000	0.000	0.000	0.000
22	E	103	SER	0	-0.030	-0.026	28.663	0.402	0.402	0.000	0.000	0.000	0.000
23	E	104	ASN	0	-0.017	-0.023	28.842	0.516	0.516	0.000	0.000	0.000	0.000
24	E	105	GLN	0	-0.011	0.003	31.906	0.185	0.185	0.000	0.000	0.000	0.000
25	E	106	LYS	1	0.956	0.971	33.478	9.362	9.362	0.000	0.000	0.000	0.000
26	E	107	ILE	0	0.017	0.020	34.927	0.232	0.232	0.000	0.000	0.000	0.000
27	E	108	GLU	-1	-0.848	-0.932	36.120	-7.691	-7.691	0.000	0.000	0.000	0.000
28	E	109	HIS	0	0.013	0.011	38.060	0.111	0.111	0.000	0.000	0.000	0.000
29	E	110	VAL	0	0.006	0.022	39.980	0.237	0.237	0.000	0.000	0.000	0.000
30	E	111	TRP	0	-0.010	0.000	38.374	0.279	0.279	0.000	0.000	0.000	0.000
31	E	112	LYS	1	0.904	0.940	40.573	7.652	7.652	0.000	0.000	0.000	0.000
32	E	113	THR	0	-0.002	-0.003	43.766	0.181	0.181	0.000	0.000	0.000	0.000
33	E	114	GLN	0	0.008	-0.011	45.177	0.205	0.205	0.000	0.000	0.000	0.000
34	E	115	GLN	0	-0.098	-0.043	45.868	0.015	0.015	0.000	0.000	0.000	0.000
35	E	116	ASP	-1	-0.923	-0.961	48.078	-6.076	-6.076	0.000	0.000	0.000	0.000
36	E	117	GLN	0	0.026	0.006	49.547	0.152	0.152	0.000	0.000	0.000	0.000
37	E	118	ARG	1	0.946	0.976	47.464	6.457	6.457	0.000	0.000	0.000	0.000
38	E	119	GLN	0	-0.009	-0.001	50.017	0.076	0.076	0.000	0.000	0.000	0.000
39	E	120	LYS	1	0.904	0.935	53.984	5.736	5.736	0.000	0.000	0.000	0.000
40	E	121	LEU	0	0.034	0.023	55.834	0.107	0.107	0.000	0.000	0.000	0.000
41	E	122	ASN	0	0.005	-0.010	56.607	0.135	0.135	0.000	0.000	0.000	0.000
42	E	123	GLN	0	-0.015	0.008	55.418	0.113	0.113	0.000	0.000	0.000	0.000
43	E	124	GLU	-1	-0.829	-0.897	59.116	-5.306	-5.306	0.000	0.000	0.000	0.000
44	E	125	TYR	0	0.001	0.012	61.950	0.120	0.120	0.000	0.000	0.000	0.000
45	E	126	SER	0	-0.032	-0.028	62.110	0.093	0.093	0.000	0.000	0.000	0.000
46	E	127	GLN	0	-0.010	-0.002	64.184	0.118	0.118	0.000	0.000	0.000	0.000
47	E	128	GLN	0	-0.019	-0.005	65.326	0.133	0.133	0.000	0.000	0.000	0.000
48	E	129	PHE	0	0.005	-0.003	66.172	0.072	0.072	0.000	0.000	0.000	0.000
49	E	130	LEU	0	-0.003	0.007	67.323	0.064	0.064	0.000	0.000	0.000	0.000
50	E	131	THR	0	-0.005	-0.016	69.877	0.068	0.068	0.000	0.000	0.000	0.000
51	E	132	LEU	0	-0.025	-0.012	71.994	0.073	0.073	0.000	0.000	0.000	0.000
52	E	133	PHE	0	-0.021	-0.021	69.873	0.055	0.055	0.000	0.000	0.000	0.000
53	E	134	GLN	0	0.010	0.004	71.245	0.055	0.055	0.000	0.000	0.000	0.000
54	E	135	GLN	0	-0.061	-0.035	75.648	0.023	0.023	0.000	0.000	0.000	0.000
55	E	136	TRP	0	-0.025	-0.013	77.038	0.033	0.033	0.000	0.000	0.000	0.000
56	E	137	ASP	-1	-0.903	-0.955	78.211	-3.958	-3.958	0.000	0.000	0.000	0.000
57	E	138	LEU	0	0.010	0.001	78.561	0.056	0.056	0.000	0.000	0.000	0.000
58	E	139	ASP	-1	-0.850	-0.912	81.804	-3.802	-3.802	0.000	0.000	0.000	0.000
59	E	140	MET	0	-0.037	-0.020	82.757	0.057	0.057	0.000	0.000	0.000	0.000
60	E	141	GLN	0	0.028	0.020	81.289	0.056	0.056	0.000	0.000	0.000	0.000
61	E	142	LYS	1	0.886	0.946	84.277	3.828	3.828	0.000	0.000	0.000	0.000
62	E	143	ALA	0	-0.015	-0.002	87.916	0.054	0.054	0.000	0.000	0.000	0.000
63	E	144	GLU	-1	-0.870	-0.926	87.433	-3.583	-3.583	0.000	0.000	0.000	0.000
64	E	145	GLU	-1	-0.950	-0.985	88.616	-3.528	-3.528	0.000	0.000	0.000	0.000
65	E	146	GLN	0	-0.122	-0.075	91.257	0.028	0.028	0.000	0.000	0.000	0.000
66	E	147	GLU	-1	-0.926	-0.959	91.668	-3.427	-3.427	0.000	0.000	0.000	0.000
67	E	148	GLU	-1	-0.890	-0.944	93.909	-3.294	-3.294	0.000	0.000	0.000	0.000
68	E	149	LYS	1	0.884	0.940	94.416	3.438	3.438	0.000	0.000	0.000	0.000
69	E	150	ILE	0	0.012	0.009	98.169	0.053	0.053	0.000	0.000	0.000	0.000
70	E	151	LEU	0	0.008	0.013	98.448	0.058	0.058	0.000	0.000	0.000	0.000
71	E	152	ASN	0	0.005	0.007	99.163	0.063	0.063	0.000	0.000	0.000	0.000
72	E	153	MET	0	0.019	0.004	102.530	0.041	0.041	0.000	0.000	0.000	0.000
73	E	154	PHE	0	0.006	0.010	103.849	0.045	0.045	0.000	0.000	0.000	0.000
74	E	155	ARG	1	0.895	0.937	101.146	3.170	3.170	0.000	0.000	0.000	0.000
75	E	156	GLN	0	-0.050	-0.024	105.311	0.014	0.014	0.000	0.000	0.000	0.000
76	E	157	GLN	0	0.045	0.006	108.426	0.035	0.035	0.000	0.000	0.000	0.000
77	E	158	GLN	0	0.010	0.015	108.326	0.035	0.035	0.000	0.000	0.000	0.000
78	E	159	LYS	1	0.954	0.974	109.853	2.946	2.946	0.000	0.000	0.000	0.000
79	E	160	ILE	0	0.019	0.019	112.583	0.035	0.035	0.000	0.000	0.000	0.000
80	E	161	LEU	0	0.032	0.026	113.400	0.033	0.033	0.000	0.000	0.000	0.000
81	E	162	GLN	0	-0.005	-0.006	112.525	0.033	0.033	0.000	0.000	0.000	0.000
82	E	163	GLN	0	-0.005	-0.004	116.862	0.043	0.043	0.000	0.000	0.000	0.000
83	E	164	SER	0	-0.019	-0.018	118.835	0.033	0.033	0.000	0.000	0.000	0.000
84	E	165	ARG	1	1.011	1.004	118.895	2.710	2.710	0.000	0.000	0.000	0.000
85	E	166	ILE	0	-0.018	0.001	119.758	0.028	0.028	0.000	0.000	0.000	0.000
86	E	167	VAL	0	0.018	0.005	123.310	0.029	0.029	0.000	0.000	0.000	0.000
87	E	168	GLN	0	-0.001	-0.004	123.206	0.041	0.041	0.000	0.000	0.000	0.000
88	E	169	SER	0	-0.024	-0.014	124.999	0.022	0.022	0.000	0.000	0.000	0.000
89	E	170	GLN	0	0.002	-0.001	127.446	0.037	0.037	0.000	0.000	0.000	0.000
90	E	171	ARG	1	0.971	1.001	129.122	2.505	2.505	0.000	0.000	0.000	0.000
91	E	172	LEU	0	0.043	0.024	130.320	0.021	0.021	0.000	0.000	0.000	0.000
92	E	173	LYS	1	0.927	0.971	131.652	2.454	2.454	0.000	0.000	0.000	0.000
93	E	174	THR	0	-0.019	-0.025	132.980	0.021	0.021	0.000	0.000	0.000	0.000
94	E	175	ILE	0	0.007	0.001	134.117	0.019	0.019	0.000	0.000	0.000	0.000
95	E	176	LYS	1	0.851	0.916	136.412	2.356	2.356	0.000	0.000	0.000	0.000
96	E	177	GLN	0	0.024	-0.003	136.025	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	178	LEU	0	0.017	0.015	139.365	0.017	0.017	0.000	0.000	0.000	0.000
98	E	179	TYR	0	0.017	0.010	141.035	0.019	0.019	0.000	0.000	0.000	0.000
99	E	180	GLU	-1	-0.837	-0.909	140.695	-2.290	-2.290	0.000	0.000	0.000	0.000
100	E	181	GLN	0	-0.021	-0.008	143.302	0.003	0.003	0.000	0.000	0.000	0.000
101	E	182	PHE	0	-0.022	0.005	145.278	0.018	0.018	0.000	0.000	0.000	0.000
102	E	183	ILE	0	0.042	0.014	146.882	0.018	0.018	0.000	0.000	0.000	0.000
103	E	184	LYS	1	0.896	0.944	147.928	2.184	2.184	0.000	0.000	0.000	0.000
104	E	185	SER	0	-0.022	-0.025	148.794	0.014	0.014	0.000	0.000	0.000	0.000
105	E	186	MET	0	-0.044	-0.018	151.304	0.011	0.011	0.000	0.000	0.000	0.000
106	E	187	GLU	-1	-0.932	-0.960	152.039	-2.120	-2.120	0.000	0.000	0.000	0.000
107	E	188	GLU	-1	-0.904	-0.965	151.988	-2.125	-2.125	0.000	0.000	0.000	0.000
108	E	189	LEU	0	-0.045	-0.015	155.465	0.014	0.014	0.000	0.000	0.000	0.000
109	E	190	GLU	-1	-0.888	-0.947	157.355	-2.015	-2.015	0.000	0.000	0.000	0.000
110	E	191	LYS	1	0.910	0.959	156.421	2.075	2.075	0.000	0.000	0.000	0.000
111	E	192	ASN	0	-0.040	-0.012	158.667	0.021	0.021	0.000	0.000	0.000	0.000
112	E	193	HIS	0	0.034	0.005	159.882	0.021	0.021	0.000	0.000	0.000	0.000
113	E	194	ASP	-1	-0.898	-0.932	163.503	-1.945	-1.945	0.000	0.000	0.000	0.000
114	E	195	ASN	0	-0.016	-0.023	164.104	0.024	0.024	0.000	0.000	0.000	0.000
115	E	196	LEU	0	-0.016	-0.003	164.643	0.015	0.015	0.000	0.000	0.000	0.000
116	E	197	LEU	0	-0.008	0.005	167.620	0.015	0.015	0.000	0.000	0.000	0.000
117	E	198	THR	0	-0.010	-0.009	169.147	0.019	0.019	0.000	0.000	0.000	0.000
118	E	199	GLY	0	-0.027	-0.012	171.082	0.014	0.014	0.000	0.000	0.000	0.000
119	E	200	ALA	0	0.024	0.006	172.250	0.014	0.014	0.000	0.000	0.000	0.000
120	E	201	GLN	0	0.015	0.006	173.468	0.014	0.014	0.000	0.000	0.000	0.000
121	E	202	ASN	0	-0.033	-0.034	175.292	0.018	0.018	0.000	0.000	0.000	0.000
122	E	203	GLU	-1	-0.817	-0.874	177.203	-1.802	-1.802	0.000	0.000	0.000	0.000
123	E	204	PHE	0	0.066	0.034	177.714	0.013	0.013	0.000	0.000	0.000	0.000
124	E	205	LYS	1	0.897	0.944	176.750	1.846	1.846	0.000	0.000	0.000	0.000
125	E	206	LYS	1	0.816	0.898	180.146	1.817	1.817	0.000	0.000	0.000	0.000
126	E	207	GLU	-1	-0.890	-0.947	180.451	-1.795	-1.795	0.000	0.000	0.000	0.000
127	E	208	MET	0	-0.019	-0.010	182.562	0.014	0.014	0.000	0.000	0.000	0.000
128	E	209	ALA	0	-0.008	-0.001	185.269	0.011	0.011	0.000	0.000	0.000	0.000
129	E	210	MET	0	-0.047	-0.032	187.352	0.011	0.011	0.000	0.000	0.000	0.000
130	E	211	LEU	0	0.000	0.013	187.242	0.011	0.011	0.000	0.000	0.000	0.000
131	E	212	GLN	0	0.031	0.003	188.306	0.018	0.018	0.000	0.000	0.000	0.000
132	E	213	LYS	1	0.898	0.949	191.348	1.688	1.688	0.000	0.000	0.000	0.000
133	E	214	LYS	1	0.835	0.894	192.828	1.682	1.682	0.000	0.000	0.000	0.000
134	E	215	ILE	0	0.018	0.006	191.711	0.009	0.009	0.000	0.000	0.000	0.000
135	E	216	MET	0	-0.010	0.019	195.408	0.007	0.007	0.000	0.000	0.000	0.000
136	E	217	MET	0	0.007	-0.007	197.332	0.004	0.004	0.000	0.000	0.000	0.000
137	E	218	GLU	-1	-0.853	-0.899	197.603	-1.648	-1.648	0.000	0.000	0.000	0.000
138	E	219	THR	0	-0.077	-0.048	199.021	0.006	0.006	0.000	0.000	0.000	0.000
139	E	220	GLN	0	-0.038	-0.002	201.047	0.002	0.002	0.000	0.000	0.000	0.000
140	E	221	GLN	0	-0.028	-0.022	203.173	0.009	0.009	0.000	0.000	0.000	0.000
141	E	222	GLN	0	-0.050	-0.025	204.243	-0.005	-0.005	0.000	0.000	0.000	0.000
142	E	223	GLU	-1	-0.952	-0.979	207.178	-1.571	-1.571	0.000	0.000	0.000	0.000
143	E	224	ILE	-1	-0.977	-0.973	210.207	-1.517	-1.517	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:82:ASN)