FMO DATABASE

FMODB ID: KQ1R3

Calculation Name: 2CG4-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CG4

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACI6

Base Structure: X-ray

Registration Date: 2025-10-11

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1205830.838878
FMO2-HF: Nuclear repulsion	1147533.736992
FMO2-HF: Total energy	-58297.101886
FMO2-MP2: Total energy	-58465.980019

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:4:TYR)

Summations of interaction energy for fragment #1(A:4:TYR)

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.
-109.693	-94.372	12.11	-9.015	-18.412	-0.055

Interaction energy analysis for fragmet #1(A:4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.908

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	6	ILE	0	0.051	0.030	2.485	-3.470	-0.193	3.151	-1.775	-4.652	-0.007
4	A	7	ASP	-1	-0.791	-0.855	4.236	-29.911	-29.660	0.000	-0.035	-0.217	0.000
7	A	10	ASP	-1	-0.759	-0.896	2.241	-65.651	-60.354	2.283	-3.895	-3.685	-0.056
39	A	42	ARG	1	0.737	0.842	3.052	33.037	33.759	0.019	-0.168	-0.572	0.000
40	A	43	VAL	0	0.021	0.010	4.824	-3.315	-3.226	-0.001	-0.002	-0.085	0.000
42	A	45	LYS	1	0.914	0.967	2.699	22.694	24.865	2.336	-1.185	-3.321	0.012
43	A	46	MET	0	0.014	0.009	2.861	-6.416	-4.543	0.322	-0.412	-1.782	0.002
44	A	47	LYS	1	0.940	0.996	4.879	19.795	19.935	0.000	-0.019	-0.121	0.000
46	A	49	ALA	0	-0.078	-0.034	2.397	-3.797	-3.154	2.544	-0.993	-2.194	-0.002
47	A	50	GLY	0	-0.001	0.000	4.034	-4.435	-4.299	-0.001	-0.010	-0.126	0.000
48	A	51	ILE	0	-0.051	-0.018	2.441	-0.918	-0.196	1.457	-0.521	-1.657	-0.004
5	A	8	ASN	0	0.038	-0.006	6.631	-1.376	-1.376	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.011	0.023	6.872	0.985	0.985	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.841	0.918	5.769	31.014	31.014	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.063	0.044	8.498	1.205	1.205	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.038	-0.031	7.001	1.359	1.359	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.007	-0.010	6.155	0.831	0.831	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.916	-0.954	9.793	-16.091	-16.091	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.009	-0.002	13.132	1.124	1.124	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.079	-0.048	10.774	0.876	0.876	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.030	-0.010	12.082	0.037	0.037	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.015	0.029	15.030	0.835	0.835	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.016	-0.031	17.308	0.844	0.844	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.046	0.041	16.053	-0.202	-0.202	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.883	0.936	17.107	12.262	12.262	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.006	0.007	16.725	0.368	0.368	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.026	0.013	16.570	-0.574	-0.574	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.049	0.005	13.158	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.023	0.008	15.099	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.954	-0.968	17.893	-13.157	-13.157	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.070	0.020	12.662	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.039	-0.012	14.413	-0.347	-0.347	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.920	0.954	15.338	11.306	11.306	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.055	-0.018	16.297	0.053	0.053	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.010	-0.008	12.006	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.019	0.013	14.460	-0.238	-0.238	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.040	-0.017	10.979	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.012	-0.031	13.185	0.371	0.371	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.051	0.017	12.792	-0.968	-0.968	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.829	-0.887	12.964	-14.964	-14.964	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.054	-0.046	9.174	-1.134	-1.134	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.028	0.028	8.019	-1.843	-1.843	0.000	0.000	0.000	0.000
37	A	40	HIS	0	0.022	0.014	8.673	-1.226	-1.226	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.010	-0.015	6.325	-1.032	-1.032	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.874	-0.942	7.606	-23.520	-23.520	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.064	-0.040	6.411	-1.529	-1.529	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.015	-0.010	6.598	3.556	3.556	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.059	0.024	9.226	1.266	1.266	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.004	0.006	12.091	1.496	1.496	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.026	-0.005	14.657	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.889	0.922	15.261	18.173	18.173	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.033	-0.010	20.031	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.848	-0.906	20.873	-14.495	-14.495	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.019	-0.031	23.534	0.566	0.566	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.001	0.004	26.920	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.060	0.013	28.263	0.344	0.344	0.000	0.000	0.000	0.000
59	A	62	LYS	1	1.018	1.018	31.311	9.132	9.132	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.009	-0.016	33.258	0.345	0.345	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.013	0.011	31.331	0.144	0.144	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.019	0.022	35.092	0.129	0.129	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.057	-0.046	33.492	0.143	0.143	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.923	-0.963	34.814	-8.390	-8.390	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.047	-0.019	37.064	0.036	0.036	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.048	0.035	32.718	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.068	-0.034	32.737	0.262	0.262	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.038	0.023	26.113	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.000	-0.012	30.866	0.452	0.452	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.043	0.034	30.984	-0.423	-0.423	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.013	-0.017	30.873	0.377	0.377	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.006	0.003	32.927	-0.261	-0.261	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.007	-0.002	31.364	0.181	0.181	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.852	0.926	35.747	7.835	7.835	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.049	-0.048	36.764	0.147	0.147	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.041	0.012	31.787	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.818	0.895	31.183	8.341	8.341	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.774	-0.852	31.679	-9.029	-9.029	0.000	0.000	0.000	0.000
79	A	82	TYR	0	0.049	0.016	22.877	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	PRO	0	0.002	-0.002	27.187	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.028	-0.031	28.296	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.029	0.010	31.276	0.077	0.077	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.005	0.000	23.679	0.041	0.041	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.004	0.005	28.329	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.821	0.902	29.189	9.096	9.096	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.015	-0.017	29.382	0.164	0.164	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.956	-0.980	25.220	-12.439	-12.439	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.067	-0.022	28.132	0.028	0.028	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.049	-0.016	30.596	0.404	0.404	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.864	-0.927	29.877	-10.319	-10.319	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.862	-0.922	30.042	-9.247	-9.247	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.026	-0.025	27.603	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.002	0.003	25.764	-0.172	-0.172	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.859	-0.914	22.725	-13.902	-13.902	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.015	-0.001	22.986	0.661	0.661	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.074	-0.048	19.925	-0.987	-0.987	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.007	0.013	22.278	0.567	0.567	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.012	-0.012	22.550	-0.609	-0.609	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.005	-0.002	24.523	0.260	0.260	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.008	-0.008	26.779	0.029	0.029	0.000	0.000	0.000	0.000
101	A	104	HIS	0	0.015	-0.006	30.418	0.019	0.019	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.096	-0.048	30.246	0.046	0.046	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.013	-0.006	29.879	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.004	-0.005	26.773	-0.421	-0.421	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.017	0.007	26.004	0.462	0.462	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.043	0.014	26.268	-0.535	-0.535	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.862	0.943	25.552	12.521	12.521	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.012	0.002	28.747	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.034	-0.002	29.416	0.119	0.119	0.000	0.000	0.000	0.000
110	A	113	CYS	0	-0.013	0.005	32.378	0.178	0.178	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.894	0.931	36.159	8.567	8.567	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.021	0.013	38.625	0.108	0.108	0.000	0.000	0.000	0.000
113	A	116	ILE	0	0.067	0.012	40.655	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.917	-0.938	42.469	-6.967	-6.967	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.004	-0.001	39.662	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.036	0.005	36.774	-0.092	-0.092	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.017	-0.007	39.703	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	121	HIS	0	0.029	0.030	41.452	0.057	0.057	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.007	-0.003	35.772	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.008	-0.015	37.679	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.011	0.008	39.639	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.019	-0.035	42.328	0.087	0.087	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.780	0.891	36.290	8.694	8.694	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.026	0.018	34.382	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.038	-0.034	37.212	0.100	0.100	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.036	-0.013	40.225	0.081	0.081	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.054	-0.016	33.913	0.019	0.019	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.866	-0.942	37.948	-7.805	-7.805	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.773	-0.855	34.769	-8.926	-8.926	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.038	-0.006	34.622	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.046	-0.028	37.648	0.180	0.180	0.000	0.000	0.000	0.000
132	A	135	SER	0	-0.045	-0.021	38.675	0.206	0.206	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.031	0.012	36.136	-0.217	-0.217	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.838	-0.889	36.132	-8.405	-8.405	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.024	-0.020	35.356	-0.249	-0.249	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.006	0.010	32.309	0.197	0.197	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.003	-0.016	34.261	-0.257	-0.257	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.030	-0.013	31.657	0.019	0.019	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.013	0.011	34.982	0.137	0.137	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.029	-0.028	34.711	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.015	-0.020	27.795	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.003	0.011	30.730	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.029	-0.019	24.889	-0.136	-0.136	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.003	0.005	22.348	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.902	0.948	20.929	13.650	13.650	0.000	0.000	0.000	0.000
146	A	149	THR	-1	-0.736	-0.852	15.818	-18.529	-18.529	0.000	0.000	0.000	0.000
147	A	150	ILE	0	-0.119	-0.056	11.296	0.454	0.454	0.000	0.000	0.000	0.000
148	A	151	LYS	0	-0.027	-0.030	14.039	-0.313	-0.313	0.000	0.000	0.000	0.000
149	A	152	PRO	-1	-0.871	-0.926	8.892	-26.163	-26.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:TYR)