FMO DATABASE

FMODB ID: 15Q6Z

Calculation Name: 2IL6-A-Other547

Preferred Name: Interleukin-6

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IL6

Chain ID: A

ChEMBL ID: CHEMBL1795129

UniProt ID: P05231

Base Structure: SolutionNMR

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1739984.686281
FMO2-HF: Nuclear repulsion	1672104.792293
FMO2-HF: Total energy	-67879.893988
FMO2-MP2: Total energy	-68073.802107

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:20:LEU)

Summations of interaction energy for fragment #1(A:20:LEU)

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.
-17.231	-6.109	6.798	-7.821	-10.096	-0.08

Interaction energy analysis for fragmet #1(A:20:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.907

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	22	SER	0	0.079	0.021	3.629	-2.574	-0.897	-0.001	-0.761	-0.914	0.000
5	A	24	GLU	-1	-0.839	-0.928	2.264	-90.828	-83.953	6.142	-6.377	-6.639	-0.078
6	A	25	ARG	1	0.884	0.938	2.488	37.362	39.108	0.595	-0.533	-1.808	-0.002
7	A	26	ILE	0	0.032	0.035	4.166	3.692	3.847	0.002	-0.025	-0.132	0.000
9	A	28	LYS	1	0.943	0.941	3.064	36.864	37.533	0.060	-0.125	-0.603	0.000
4	A	23	SER	0	0.063	0.027	6.111	4.111	4.111	0.000	0.000	0.000	0.000
8	A	27	ASP	-1	-0.780	-0.877	6.080	-26.279	-26.279	0.000	0.000	0.000	0.000
10	A	29	GLN	0	-0.002	0.009	5.727	1.691	1.691	0.000	0.000	0.000	0.000
11	A	30	ILE	0	0.066	0.023	7.973	1.936	1.936	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.919	0.968	8.916	22.602	22.602	0.000	0.000	0.000	0.000
13	A	32	TYR	0	0.003	-0.003	9.104	1.246	1.246	0.000	0.000	0.000	0.000
14	A	33	ILE	0	-0.011	0.021	11.417	1.089	1.089	0.000	0.000	0.000	0.000
15	A	34	LEU	0	-0.005	-0.009	13.926	1.034	1.034	0.000	0.000	0.000	0.000
16	A	35	ASP	-1	-0.943	-0.968	13.705	-15.491	-15.491	0.000	0.000	0.000	0.000
17	A	36	GLY	0	0.072	0.045	15.714	0.796	0.796	0.000	0.000	0.000	0.000
18	A	37	ILE	0	-0.002	-0.018	17.736	0.718	0.718	0.000	0.000	0.000	0.000
19	A	38	SER	0	-0.101	-0.047	19.052	0.737	0.737	0.000	0.000	0.000	0.000
20	A	39	ALA	0	-0.017	-0.011	20.579	0.526	0.526	0.000	0.000	0.000	0.000
21	A	40	LEU	0	-0.006	0.002	20.634	0.402	0.402	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.970	0.987	23.533	11.364	11.364	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.937	0.979	25.093	10.892	10.892	0.000	0.000	0.000	0.000
24	A	43	GLU	-1	-0.846	-0.929	26.836	-8.763	-8.763	0.000	0.000	0.000	0.000
25	A	44	THR	0	0.054	0.029	28.050	0.144	0.144	0.000	0.000	0.000	0.000
26	A	45	CYS	0	-0.126	-0.042	29.086	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	46	ASN	0	-0.001	0.012	30.819	0.156	0.156	0.000	0.000	0.000	0.000
28	A	47	LYS	1	0.916	0.950	33.238	7.769	7.769	0.000	0.000	0.000	0.000
29	A	48	SER	0	0.018	-0.012	31.814	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	49	ASN	0	-0.023	-0.003	34.131	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	50	MET	0	-0.030	-0.013	34.302	0.097	0.097	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.946	-0.974	33.633	-8.176	-8.176	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.009	0.031	35.736	0.157	0.157	0.000	0.000	0.000	0.000
34	A	54	SER	0	0.021	-0.006	38.230	0.147	0.147	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.906	0.945	41.813	6.325	6.325	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.882	-0.952	40.628	-6.889	-6.889	0.000	0.000	0.000	0.000
37	A	57	ALA	0	-0.026	0.000	38.679	0.041	0.041	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.017	0.006	39.285	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.015	-0.014	37.683	0.081	0.081	0.000	0.000	0.000	0.000
40	A	60	GLU	-1	-0.931	-0.969	33.453	-8.855	-8.855	0.000	0.000	0.000	0.000
41	A	61	ASN	0	-0.043	-0.021	32.246	-0.373	-0.373	0.000	0.000	0.000	0.000
42	A	62	ASN	0	0.043	0.014	32.638	-0.402	-0.402	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.030	-0.002	29.380	0.158	0.158	0.000	0.000	0.000	0.000
44	A	64	ASN	0	-0.006	-0.014	32.638	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.036	0.007	25.444	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	66	PRO	0	0.009	0.019	25.435	0.122	0.122	0.000	0.000	0.000	0.000
47	A	67	LYS	1	0.901	0.922	25.280	10.287	10.287	0.000	0.000	0.000	0.000
48	A	68	MET	0	-0.042	-0.003	18.689	0.116	0.116	0.000	0.000	0.000	0.000
49	A	69	ALA	0	0.005	0.000	24.838	0.352	0.352	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.855	-0.938	26.363	-10.270	-10.270	0.000	0.000	0.000	0.000
51	A	71	LYS	1	0.913	0.940	27.899	9.266	9.266	0.000	0.000	0.000	0.000
52	A	72	ASP	-1	-0.816	-0.904	23.369	-12.520	-12.520	0.000	0.000	0.000	0.000
53	A	73	GLY	0	0.064	0.042	24.192	-0.351	-0.351	0.000	0.000	0.000	0.000
54	A	74	CYS	0	-0.078	-0.023	18.757	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	75	PHE	0	-0.002	-0.018	19.907	-0.466	-0.466	0.000	0.000	0.000	0.000
56	A	76	GLN	0	0.013	0.001	21.699	0.459	0.459	0.000	0.000	0.000	0.000
57	A	77	SER	0	-0.027	-0.008	22.720	0.265	0.265	0.000	0.000	0.000	0.000
58	A	78	GLY	0	-0.002	0.000	25.806	0.309	0.309	0.000	0.000	0.000	0.000
59	A	79	PHE	0	-0.041	-0.014	16.751	0.088	0.088	0.000	0.000	0.000	0.000
60	A	80	ASN	0	0.037	0.015	21.300	0.112	0.112	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.925	-0.960	17.930	-17.352	-17.352	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.899	-0.961	18.937	-13.144	-13.144	0.000	0.000	0.000	0.000
63	A	83	THR	0	0.035	0.020	21.042	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	85	LEU	0	0.003	0.002	14.649	-0.371	-0.371	0.000	0.000	0.000	0.000
65	A	86	VAL	0	0.035	0.012	18.078	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.876	0.949	21.394	11.935	11.935	0.000	0.000	0.000	0.000
67	A	88	ILE	0	-0.043	-0.016	14.925	0.010	0.010	0.000	0.000	0.000	0.000
68	A	89	ILE	0	-0.020	-0.007	16.603	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.023	-0.045	19.527	0.434	0.434	0.000	0.000	0.000	0.000
70	A	91	GLY	0	0.007	0.007	21.767	0.430	0.430	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.019	-0.026	15.665	0.199	0.199	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.046	-0.004	20.249	0.184	0.184	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.794	-0.920	23.244	-10.950	-10.950	0.000	0.000	0.000	0.000
74	A	95	PHE	0	-0.062	-0.037	20.052	0.220	0.220	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.770	-0.883	21.042	-12.400	-12.400	0.000	0.000	0.000	0.000
76	A	97	VAL	0	0.004	0.014	23.267	0.184	0.184	0.000	0.000	0.000	0.000
77	A	98	TYR	0	-0.012	-0.023	25.236	0.378	0.378	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.039	-0.023	19.534	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.868	-0.938	23.645	-9.888	-9.888	0.000	0.000	0.000	0.000
80	A	101	TYR	0	-0.057	-0.048	26.551	0.222	0.222	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.041	-0.035	23.250	0.197	0.197	0.000	0.000	0.000	0.000
82	A	103	GLN	0	-0.123	-0.061	23.409	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	104	ASN	0	0.033	0.007	25.202	0.095	0.095	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.852	0.943	28.695	8.545	8.545	0.000	0.000	0.000	0.000
85	A	106	PHE	0	-0.019	-0.006	26.588	0.142	0.142	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.893	-0.955	28.337	-8.581	-8.581	0.000	0.000	0.000	0.000
87	A	108	SER	0	-0.024	0.005	30.162	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	109	SER	0	-0.036	-0.035	24.394	-0.196	-0.196	0.000	0.000	0.000	0.000
89	A	110	GLU	-1	-0.843	-0.920	24.640	-10.574	-10.574	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.938	-0.968	21.058	-12.123	-12.123	0.000	0.000	0.000	0.000
91	A	112	GLN	0	0.006	-0.009	19.359	-1.013	-1.013	0.000	0.000	0.000	0.000
92	A	113	ALA	0	0.015	0.022	19.960	-0.545	-0.545	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.942	0.967	20.495	10.804	10.804	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.011	0.004	16.336	-0.643	-0.643	0.000	0.000	0.000	0.000
95	A	116	VAL	0	-0.014	-0.013	15.603	-0.983	-0.983	0.000	0.000	0.000	0.000
96	A	117	GLN	0	0.008	0.020	16.619	-0.877	-0.877	0.000	0.000	0.000	0.000
97	A	118	MET	0	0.004	0.006	16.036	-0.469	-0.469	0.000	0.000	0.000	0.000
98	A	119	SER	0	-0.014	-0.003	11.521	-1.096	-1.096	0.000	0.000	0.000	0.000
99	A	120	THR	0	0.010	-0.042	13.148	-0.861	-0.861	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.881	0.941	15.386	12.760	12.760	0.000	0.000	0.000	0.000
101	A	122	VAL	0	-0.069	-0.023	10.096	-0.425	-0.425	0.000	0.000	0.000	0.000
102	A	123	LEU	0	-0.036	-0.012	9.837	-1.235	-1.235	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.054	0.041	12.790	-0.432	-0.432	0.000	0.000	0.000	0.000
104	A	125	GLN	0	0.037	0.019	14.576	0.048	0.048	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.032	-0.033	7.697	-0.774	-0.774	0.000	0.000	0.000	0.000
106	A	127	LEU	0	-0.004	-0.009	11.932	-1.227	-1.227	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.019	-0.007	13.188	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	129	LYS	1	0.863	0.943	13.678	17.654	17.654	0.000	0.000	0.000	0.000
109	A	130	LYS	1	0.894	0.957	8.966	26.134	26.134	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.028	-0.012	12.295	-0.799	-0.799	0.000	0.000	0.000	0.000
111	A	132	LYS	1	0.984	0.994	14.616	19.878	19.878	0.000	0.000	0.000	0.000
112	A	133	ASN	0	-0.087	-0.070	17.088	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.032	0.026	18.695	0.344	0.344	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.815	-0.901	18.001	-15.363	-15.363	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.052	-0.030	19.887	0.602	0.602	0.000	0.000	0.000	0.000
116	A	137	ILE	0	-0.016	-0.005	21.436	0.460	0.460	0.000	0.000	0.000	0.000
117	A	138	THR	0	-0.050	-0.009	24.377	0.598	0.598	0.000	0.000	0.000	0.000
118	A	139	THR	0	0.003	-0.010	25.176	-0.265	-0.265	0.000	0.000	0.000	0.000
119	A	140	PRO	0	0.008	0.017	27.090	0.404	0.404	0.000	0.000	0.000	0.000
120	A	141	ASP	-1	-0.824	-0.911	29.953	-8.897	-8.897	0.000	0.000	0.000	0.000
121	A	142	PRO	0	0.013	0.023	30.283	0.030	0.030	0.000	0.000	0.000	0.000
122	A	143	THR	0	0.008	-0.019	31.615	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	144	THR	0	-0.028	-0.025	34.857	0.196	0.196	0.000	0.000	0.000	0.000
124	A	145	ASN	0	0.042	0.009	29.623	0.105	0.105	0.000	0.000	0.000	0.000
125	A	146	ALA	0	0.015	0.025	32.426	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.013	-0.008	33.998	0.176	0.176	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.006	-0.001	31.041	0.177	0.177	0.000	0.000	0.000	0.000
128	A	149	LEU	0	0.026	0.012	30.543	0.072	0.072	0.000	0.000	0.000	0.000
129	A	150	THR	0	-0.011	-0.012	33.323	0.111	0.111	0.000	0.000	0.000	0.000
130	A	151	LYS	1	0.867	0.933	36.897	7.760	7.760	0.000	0.000	0.000	0.000
131	A	152	LEU	0	-0.012	-0.025	31.431	0.146	0.146	0.000	0.000	0.000	0.000
132	A	153	GLN	0	0.022	0.027	34.293	0.037	0.037	0.000	0.000	0.000	0.000
133	A	154	ALA	0	0.005	0.027	36.880	0.151	0.151	0.000	0.000	0.000	0.000
134	A	155	GLN	0	0.014	0.033	36.929	0.327	0.327	0.000	0.000	0.000	0.000
135	A	156	ASN	0	0.037	0.015	40.717	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	157	GLN	0	0.064	0.028	39.486	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	158	TRP	0	0.038	0.016	38.588	-0.163	-0.163	0.000	0.000	0.000	0.000
138	A	159	LEU	0	0.007	-0.015	37.555	-0.164	-0.164	0.000	0.000	0.000	0.000
139	A	160	GLN	0	-0.034	0.005	35.465	-0.317	-0.317	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.884	-0.949	33.882	-8.454	-8.454	0.000	0.000	0.000	0.000
141	A	162	MET	0	0.014	0.013	32.923	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.091	-0.058	30.800	-0.304	-0.304	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.031	0.012	28.385	-0.389	-0.389	0.000	0.000	0.000	0.000
144	A	165	HIS	0	-0.018	-0.013	27.821	-0.547	-0.547	0.000	0.000	0.000	0.000
145	A	166	LEU	0	0.004	-0.007	27.551	-0.448	-0.448	0.000	0.000	0.000	0.000
146	A	167	ILE	0	0.001	0.014	23.916	-0.382	-0.382	0.000	0.000	0.000	0.000
147	A	168	LEU	0	0.023	0.010	23.062	-0.594	-0.594	0.000	0.000	0.000	0.000
148	A	169	ARG	1	0.827	0.902	22.935	10.073	10.073	0.000	0.000	0.000	0.000
149	A	170	SER	0	0.012	0.004	23.621	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	171	PHE	0	-0.009	-0.014	18.421	-0.553	-0.553	0.000	0.000	0.000	0.000
151	A	172	LYS	1	0.851	0.936	18.705	12.902	12.902	0.000	0.000	0.000	0.000
152	A	173	GLU	-1	-0.777	-0.885	18.695	-12.529	-12.529	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.007	0.012	19.164	-0.533	-0.533	0.000	0.000	0.000	0.000
154	A	175	LEU	0	0.029	0.010	15.023	-0.725	-0.725	0.000	0.000	0.000	0.000
155	A	176	GLN	0	-0.007	-0.003	14.817	-0.912	-0.912	0.000	0.000	0.000	0.000
156	A	177	SER	0	0.003	-0.011	15.070	-0.690	-0.690	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.015	0.002	14.581	-0.769	-0.769	0.000	0.000	0.000	0.000
158	A	179	LEU	0	-0.063	-0.028	9.733	-1.000	-1.000	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.915	0.939	11.573	16.884	16.884	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.059	0.053	14.006	0.252	0.252	0.000	0.000	0.000	0.000
161	A	182	LEU	0	0.001	-0.031	10.088	-0.656	-0.656	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.753	0.865	7.483	26.180	26.180	0.000	0.000	0.000	0.000
163	A	184	GLN	0	-0.048	-0.015	10.902	-0.601	-0.601	0.000	0.000	0.000	0.000
164	A	185	MET	-1	-0.954	-0.933	12.537	-23.247	-23.247	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:20:LEU)