FMO DATABASE

FMODB ID: Z9KKN

Calculation Name: 1C06-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C06

Chain ID: A

ChEMBL ID:

UniProt ID: P81288

Base Structure: SolutionNMR

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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1639389.348162
FMO2-HF: Nuclear repulsion	1574372.835945
FMO2-HF: Total energy	-65016.512217
FMO2-MP2: Total energy	-65206.65918

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:1:MET)

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

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.
23.489	26.305	0.22	-1.615	-1.42	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.929

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	3	LEU	0	0.046	0.018	2.823	-17.523	-14.780	0.221	-1.607	-1.356	-0.009
4	A	4	SER	0	0.015	-0.002	4.738	-0.272	-0.199	-0.001	-0.008	-0.064	0.000
5	A	5	GLU	-1	-0.851	-0.923	6.322	-21.999	-21.999	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.024	0.008	6.461	0.379	0.379	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.023	-0.001	7.254	0.980	0.980	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.041	0.014	8.081	2.605	2.605	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.024	0.019	11.098	2.147	2.147	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.022	0.000	10.539	2.034	2.034	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.015	0.006	12.269	0.656	0.656	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.785	-0.887	13.954	-15.115	-15.115	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.959	0.987	15.963	18.700	18.700	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.051	-0.034	13.481	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.840	0.928	17.722	16.472	16.472	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.066	0.037	19.966	0.800	0.800	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.898	0.956	20.915	14.561	14.561	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.088	-0.070	19.438	0.841	0.841	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.049	0.053	23.995	0.662	0.662	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.073	0.025	26.206	0.476	0.476	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.034	-0.007	27.166	0.369	0.369	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	0.004	25.597	0.426	0.426	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.016	-0.005	25.340	-0.624	-0.624	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.893	-0.951	20.176	-14.974	-14.974	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.954	0.984	24.202	11.591	11.591	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.013	-0.007	27.198	0.238	0.238	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.046	0.036	21.045	0.188	0.188	0.000	0.000	0.000	0.000
28	A	28	ARG	1	1.040	1.013	21.605	13.973	13.973	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.905	0.961	24.524	10.043	10.043	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.014	-0.023	28.057	0.423	0.423	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.054	0.037	22.805	0.175	0.175	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.887	-0.944	25.527	-11.857	-11.857	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.979	-1.016	28.017	-9.015	-9.015	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.010	0.003	28.294	0.351	0.351	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.002	0.003	29.508	0.090	0.090	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.866	0.948	30.007	9.580	9.580	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.001	0.010	33.399	0.241	0.241	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.057	0.025	32.817	-0.306	-0.306	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.006	0.015	33.164	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.978	0.975	26.646	11.101	11.101	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.018	0.016	25.796	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.018	-0.009	25.073	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.891	-0.947	25.688	-10.373	-10.373	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.031	-0.027	28.987	0.339	0.339	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.024	-0.015	23.499	0.149	0.149	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.015	-0.005	26.471	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.030	0.026	28.780	0.255	0.255	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.063	-0.037	30.788	0.318	0.318	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.068	-0.041	25.810	0.114	0.114	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.740	-0.841	30.557	-9.171	-9.171	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.061	-0.025	33.472	0.303	0.303	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.811	0.913	30.861	10.102	10.102	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.016	0.016	35.159	0.088	0.088	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.869	-0.946	33.968	-9.271	-9.271	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.045	-0.030	32.490	0.333	0.333	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.100	0.049	35.697	0.127	0.127	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	-0.002	38.991	0.178	0.178	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.084	-0.060	34.438	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.864	0.931	33.280	9.061	9.061	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.011	0.016	39.432	0.106	0.106	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.066	0.054	42.231	0.179	0.179	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.019	-0.009	43.538	0.155	0.155	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.005	-0.027	40.860	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.926	0.960	41.212	7.160	7.160	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.003	-0.013	36.074	-0.242	-0.242	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.965	0.973	28.067	10.836	10.836	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.924	0.963	32.098	9.578	9.578	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.025	0.044	36.913	0.040	0.040	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.066	0.031	37.816	0.136	0.136	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.899	0.942	33.863	9.391	9.391	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.015	0.004	38.071	0.163	0.163	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.029	0.031	41.194	0.152	0.152	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	0.011	39.514	0.125	0.125	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.029	38.812	0.067	0.067	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.009	0.000	41.775	0.075	0.075	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.021	-0.009	44.752	0.192	0.192	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.081	-0.054	45.968	0.195	0.195	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.037	0.030	43.765	0.068	0.068	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.041	-0.030	46.712	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.015	0.008	43.537	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.857	-0.933	46.832	-6.369	-6.369	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.019	0.026	49.642	0.111	0.111	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.013	-0.009	48.803	0.121	0.121	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.865	0.935	47.556	6.522	6.522	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.009	0.016	41.992	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.024	-0.010	43.295	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.001	0.002	38.275	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.000	-0.010	35.573	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.066	-0.052	34.230	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.014	0.028	35.206	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.895	0.937	31.498	9.435	9.435	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.013	0.026	37.748	0.134	0.134	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.940	0.963	36.437	8.226	8.226	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.024	0.000	40.871	0.127	0.127	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.007	0.019	44.083	0.021	0.021	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.063	-0.013	45.229	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.027	-0.036	46.466	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	-0.016	42.810	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.071	0.054	46.490	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.018	-0.006	47.708	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.926	0.971	49.707	6.202	6.202	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.835	-0.940	51.820	-5.878	-5.878	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.913	0.936	54.963	5.564	5.564	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.025	-0.008	49.944	0.043	0.043	0.000	0.000	0.000	0.000
105	A	105	ARG	1	1.002	1.003	50.802	5.608	5.608	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.001	-0.017	52.842	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.018	0.024	48.287	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.046	0.031	49.264	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.001	-0.012	44.012	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.007	0.011	45.689	-0.145	-0.145	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.918	0.959	47.720	5.868	5.868	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.850	-0.900	46.067	-6.905	-6.905	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.068	-0.036	44.215	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.027	0.019	45.923	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	115	GLU	0	-0.033	-0.036	48.480	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.114	-0.048	43.429	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.024	0.005	43.305	-0.334	-0.334	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.030	-0.012	38.088	0.190	0.190	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.030	-0.015	40.204	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.014	0.000	41.185	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.014	-0.002	38.716	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.805	-0.888	41.269	-7.297	-7.297	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.083	-0.053	36.464	0.119	0.119	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.059	-0.042	40.041	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.044	0.032	44.003	0.102	0.102	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.007	-0.023	46.831	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.802	-0.897	48.794	-5.766	-5.766	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.016	-0.023	51.388	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.930	-0.947	52.896	-5.503	-5.503	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.856	0.911	54.531	5.585	5.585	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.089	-0.030	50.567	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.832	-0.906	49.659	-6.308	-6.308	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.024	0.011	46.041	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.005	-0.001	46.183	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.003	-0.008	37.835	-0.148	-0.148	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.017	-0.002	44.574	0.067	0.067	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.932	0.965	42.436	7.310	7.310	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.018	-0.006	37.621	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.033	0.003	34.988	0.092	0.092	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.885	-0.947	35.339	-8.308	-8.308	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.783	0.854	24.517	11.738	11.738	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.010	0.004	31.825	-0.270	-0.270	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.860	-0.924	34.477	-8.486	-8.486	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.101	-0.042	30.312	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.021	-0.023	27.210	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.087	0.035	27.195	-0.380	-0.380	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.978	-0.975	24.076	-12.642	-12.642	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.064	-0.031	22.466	-0.811	-0.811	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.059	0.025	20.054	0.495	0.495	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.799	-0.901	20.843	-13.122	-13.122	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.016	0.015	20.258	-0.250	-0.250	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.029	0.005	14.774	-0.389	-0.389	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.046	-0.018	15.831	-0.911	-0.911	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.024	-0.018	18.120	0.105	0.105	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.796	-0.874	14.652	-20.105	-20.105	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.037	-0.018	12.264	-0.527	-0.527	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.042	-0.039	15.504	-0.311	-0.311	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.068	-0.023	17.539	0.884	0.884	0.000	0.000	0.000	0.000
159	A	159	ARG	0	-0.132	-0.068	11.542	2.791	2.791	0.000	0.000	0.000	0.000

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