FMO DATABASE

FMODB ID: JMZ99

Calculation Name: 2DSR-G-Xray310

Preferred Name: Insulin-like growth factor binding protein 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2DSR

Chain ID: G

ChEMBL ID: CHEMBL2310

UniProt ID: P22692

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	77
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-472727.589972
FMO2-HF: Nuclear repulsion	440747.780617
FMO2-HF: Total energy	-31979.809355
FMO2-MP2: Total energy	-32069.236546

3D Structure

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(G:151:GLY )

Summations of interaction energy for fragment #1(G:151: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.
-5.627	0.409	3.115	-4.067	-5.083	-0.032

Interaction energy analysis for fragmet #1(G:151:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.011

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

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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	G	183	CYS	0	-0.018	0.010	3.441	0.382	1.836	0.004	-0.691	-0.767	0.000
4	G	154	GLN	0	0.053	0.022	2.881	0.466	1.216	0.080	-0.226	-0.603	-0.001
5	G	155	SER	0	-0.022	-0.012	4.501	1.677	1.862	0.000	-0.038	-0.147	0.000
6	G	156	GLU	-1	-0.964	-0.993	6.449	-0.720	-0.720	0.000	0.000	0.000	0.000
7	G	157	LEU	0	-0.006	-0.010	7.712	0.348	0.348	0.000	0.000	0.000	0.000
8	G	158	HIS	0	-0.011	-0.002	8.465	0.212	0.212	0.000	0.000	0.000	0.000
9	G	159	ARG	1	0.987	0.992	10.302	0.698	0.698	0.000	0.000	0.000	0.000
10	G	160	ALA	0	-0.011	0.000	12.181	0.097	0.097	0.000	0.000	0.000	0.000
11	G	161	LEU	0	0.022	-0.003	12.259	0.079	0.079	0.000	0.000	0.000	0.000
12	G	162	GLU	-1	-0.954	-0.961	14.652	-0.114	-0.114	0.000	0.000	0.000	0.000
13	G	163	ARG	1	0.941	0.961	16.468	0.318	0.318	0.000	0.000	0.000	0.000
14	G	164	LEU	0	-0.024	-0.009	16.880	0.034	0.034	0.000	0.000	0.000	0.000
15	G	165	ALA	0	0.020	0.020	19.253	0.025	0.025	0.000	0.000	0.000	0.000
16	G	166	ALA	0	-0.045	-0.010	21.139	0.022	0.022	0.000	0.000	0.000	0.000
17	G	167	SER	0	-0.045	-0.031	23.033	0.013	0.013	0.000	0.000	0.000	0.000
18	G	168	GLN	0	-0.011	0.020	25.054	-0.005	-0.005	0.000	0.000	0.000	0.000
19	G	169	SER	0	0.013	-0.024	27.214	0.004	0.004	0.000	0.000	0.000	0.000
20	G	170	ARG	1	0.811	0.926	22.544	0.180	0.180	0.000	0.000	0.000	0.000
21	G	171	THR	0	0.033	0.012	25.605	0.002	0.002	0.000	0.000	0.000	0.000
22	G	172	HIS	0	0.016	-0.028	23.752	-0.025	-0.025	0.000	0.000	0.000	0.000
23	G	173	GLU	-1	-0.890	-0.933	23.978	-0.169	-0.169	0.000	0.000	0.000	0.000
24	G	174	ASP	-1	-0.811	-0.913	23.113	-0.189	-0.189	0.000	0.000	0.000	0.000
25	G	175	LEU	0	-0.033	-0.016	18.590	-0.026	-0.026	0.000	0.000	0.000	0.000
26	G	176	TYR	0	-0.023	-0.010	19.417	-0.044	-0.044	0.000	0.000	0.000	0.000
27	G	177	ILE	0	-0.035	-0.007	20.726	-0.020	-0.020	0.000	0.000	0.000	0.000
28	G	178	ILE	0	-0.076	-0.037	17.094	-0.018	-0.018	0.000	0.000	0.000	0.000
29	G	179	PRO	0	0.001	0.014	15.626	-0.009	-0.009	0.000	0.000	0.000	0.000
30	G	180	ILE	0	-0.014	-0.018	12.283	-0.068	-0.068	0.000	0.000	0.000	0.000
31	G	181	PRO	0	-0.009	0.012	9.118	0.045	0.045	0.000	0.000	0.000	0.000
32	G	182	ASN	0	-0.006	-0.019	10.925	-0.043	-0.043	0.000	0.000	0.000	0.000
33	G	184	ASP	-1	-0.852	-0.934	6.431	-1.235	-1.235	0.000	0.000	0.000	0.000
34	G	185	ARG	1	0.956	0.954	6.895	-0.050	-0.050	0.000	0.000	0.000	0.000
35	G	186	ASN	0	-0.055	-0.026	5.031	0.365	0.365	0.000	0.000	0.000	0.000
36	G	187	GLY	0	0.047	0.042	2.581	-1.890	-0.721	0.362	-0.698	-0.833	-0.005
37	G	188	ASN	0	-0.056	-0.028	2.542	-5.972	-3.528	2.667	-2.391	-2.720	-0.026
38	G	189	PHE	0	0.022	0.034	4.007	0.187	0.223	0.002	-0.020	-0.018	0.000
39	G	190	HIS	0	-0.022	-0.007	7.260	0.289	0.289	0.000	0.000	0.000	0.000
40	G	191	PRO	0	0.003	0.002	10.569	-0.001	-0.001	0.000	0.000	0.000	0.000
41	G	192	LYS	1	0.819	0.912	12.799	0.321	0.321	0.000	0.000	0.000	0.000
42	G	193	GLN	0	-0.021	-0.004	10.652	-0.052	-0.052	0.000	0.000	0.000	0.000
43	G	205	CYS	0	-0.065	-0.040	15.033	0.042	0.042	0.000	0.000	0.000	0.000
44	G	195	HIS	0	0.055	0.040	17.738	-0.026	-0.026	0.000	0.000	0.000	0.000
45	G	196	PRO	0	0.008	0.014	19.160	0.006	0.006	0.000	0.000	0.000	0.000
46	G	197	ALA	0	-0.049	-0.037	21.224	0.016	0.016	0.000	0.000	0.000	0.000
47	G	198	LEU	0	0.037	0.015	24.891	-0.002	-0.002	0.000	0.000	0.000	0.000
48	G	199	ASP	-1	-0.891	-0.936	27.734	-0.133	-0.133	0.000	0.000	0.000	0.000
49	G	200	GLY	0	-0.022	-0.005	30.499	0.007	0.007	0.000	0.000	0.000	0.000
50	G	201	GLN	0	-0.038	-0.016	29.718	0.000	0.000	0.000	0.000	0.000	0.000
51	G	202	ARG	1	0.939	0.961	21.810	0.228	0.228	0.000	0.000	0.000	0.000
52	G	203	GLY	0	0.044	0.037	23.092	0.008	0.008	0.000	0.000	0.000	0.000
53	G	204	LYS	1	0.938	0.961	23.292	0.168	0.168	0.000	0.000	0.000	0.000
54	G	206	TRP	0	0.034	0.012	15.071	0.057	0.057	0.000	0.000	0.000	0.000
55	G	228	CYS	0	-0.087	-0.041	15.943	-0.042	-0.042	0.000	0.000	0.000	0.000
56	G	208	VAL	0	-0.021	-0.002	10.569	0.025	0.025	0.000	0.000	0.000	0.000
57	G	209	ASP	-1	-0.823	-0.907	9.353	-0.348	-0.348	0.000	0.000	0.000	0.000
58	G	210	ARG	1	0.969	0.971	7.878	0.339	0.339	0.000	0.000	0.000	0.000
59	G	211	LYS	1	0.957	0.993	5.087	-0.730	-0.730	0.000	0.000	0.000	0.000
60	G	212	THR	0	-0.065	-0.044	5.083	-0.374	-0.376	0.000	-0.003	0.005	0.000
61	G	213	GLY	0	0.064	0.034	7.772	-0.097	-0.097	0.000	0.000	0.000	0.000
62	G	214	VAL	0	-0.019	-0.017	9.308	0.085	0.085	0.000	0.000	0.000	0.000
63	G	215	LYS	1	0.874	0.942	12.701	0.275	0.275	0.000	0.000	0.000	0.000
64	G	216	LEU	0	0.001	0.000	14.789	0.040	0.040	0.000	0.000	0.000	0.000
65	G	217	PRO	0	-0.007	-0.013	17.567	-0.002	-0.002	0.000	0.000	0.000	0.000
66	G	218	GLY	0	0.059	0.030	21.412	0.000	0.000	0.000	0.000	0.000	0.000
67	G	219	GLY	0	-0.024	-0.009	22.976	-0.011	-0.011	0.000	0.000	0.000	0.000
68	G	220	LEU	0	-0.040	-0.026	21.678	-0.015	-0.015	0.000	0.000	0.000	0.000
69	G	221	GLU	-1	-0.851	-0.927	23.218	-0.147	-0.147	0.000	0.000	0.000	0.000
70	G	222	PRO	0	0.021	0.010	23.558	-0.028	-0.028	0.000	0.000	0.000	0.000
71	G	223	LYS	1	0.983	0.964	19.791	0.286	0.286	0.000	0.000	0.000	0.000
72	G	224	GLY	0	-0.070	-0.045	22.877	-0.008	-0.008	0.000	0.000	0.000	0.000
73	G	225	GLU	-1	-0.860	-0.913	25.322	-0.139	-0.139	0.000	0.000	0.000	0.000
74	G	226	LEU	0	-0.029	0.001	19.132	0.000	0.000	0.000	0.000	0.000	0.000
75	G	227	ASP	-1	-0.867	-0.942	21.641	-0.195	-0.195	0.000	0.000	0.000	0.000
76	G	229	HIS	0	-0.005	-0.023	16.031	-0.038	-0.038	0.000	0.000	0.000	0.000
77	G	1	NME	0	0.053	0.052	19.564	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:151:GLY )