FMO DATABASE

FMODB ID: 16Q7Z

Calculation Name: 2DSR-I-Xray540

Preferred Name: Insulin-like growth factor binding protein 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2DSR

Chain ID: I

ChEMBL ID: CHEMBL2310

UniProt ID: P22692

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-341763.682504
FMO2-HF: Nuclear repulsion	315658.919325
FMO2-HF: Total energy	-26104.763179
FMO2-MP2: Total energy	-26175.278776

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(I:2:PRO)

Summations of interaction energy for fragment #1(I:2:PRO)

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.
-4.944	-1.807	-0.016	-1.432	-1.69	0

Interaction energy analysis for fragmet #1(I:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.024

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	I	3	GLU	-1	-1.000	-0.844	3.571	-3.570	-2.739	0.009	-0.280	-0.560	-0.001
4	I	4	THR	0	-0.020	-0.096	3.865	-0.204	2.001	-0.022	-1.137	-1.047	0.001
5	I	4	THR	0	-0.024	0.071	5.880	-0.133	-0.133	0.000	0.000	0.000	0.000
6	I	5	LEU	0	0.112	-0.081	7.111	-0.183	-0.183	0.000	0.000	0.000	0.000
7	I	5	LEU	0	-0.058	0.111	9.328	0.041	0.041	0.000	0.000	0.000	0.000
8	I	6	CYS	0	0.109	-0.101	10.667	0.150	0.150	0.000	0.000	0.000	0.000
9	I	6	CYS	0	-0.222	0.183	12.906	0.048	0.048	0.000	0.000	0.000	0.000
10	I	7	GLY	0	0.043	-0.115	14.080	-0.005	-0.005	0.000	0.000	0.000	0.000
11	I	8	ALA	0	0.114	0.004	17.873	0.007	0.007	0.000	0.000	0.000	0.000
12	I	8	ALA	0	-0.060	0.112	20.267	0.005	0.005	0.000	0.000	0.000	0.000
13	I	9	GLU	0	0.141	-0.096	15.687	0.067	0.067	0.000	0.000	0.000	0.000
14	I	9	GLU	-1	-0.990	-0.853	14.987	-0.783	-0.783	0.000	0.000	0.000	0.000
15	I	10	LEU	0	0.078	-0.082	14.288	-0.034	-0.034	0.000	0.000	0.000	0.000
16	I	10	LEU	0	-0.112	0.097	12.532	0.005	0.005	0.000	0.000	0.000	0.000
17	I	11	VAL	0	0.045	-0.096	15.176	0.028	0.028	0.000	0.000	0.000	0.000
18	I	11	VAL	0	-0.083	0.072	19.298	0.009	0.009	0.000	0.000	0.000	0.000
19	I	12	ASP	0	0.095	-0.111	18.598	0.049	0.049	0.000	0.000	0.000	0.000
20	I	12	ASP	-1	-1.011	-0.845	17.958	-0.362	-0.362	0.000	0.000	0.000	0.000
21	I	13	ALA	0	0.107	-0.101	14.153	0.059	0.059	0.000	0.000	0.000	0.000
22	I	13	ALA	0	-0.074	0.103	13.424	-0.026	-0.026	0.000	0.000	0.000	0.000
23	I	14	LEU	0	0.061	-0.109	15.563	0.022	0.022	0.000	0.000	0.000	0.000
24	I	14	LEU	0	-0.136	0.072	15.738	0.010	0.010	0.000	0.000	0.000	0.000
25	I	15	GLN	0	0.102	-0.082	17.124	0.038	0.038	0.000	0.000	0.000	0.000
26	I	15	GLN	0	-0.084	0.092	21.167	-0.011	-0.011	0.000	0.000	0.000	0.000
27	I	16	PHE	0	0.063	-0.080	17.908	0.044	0.044	0.000	0.000	0.000	0.000
28	I	16	PHE	0	-0.124	0.061	15.660	-0.011	-0.011	0.000	0.000	0.000	0.000
29	I	17	VAL	0	0.038	-0.098	15.824	0.023	0.023	0.000	0.000	0.000	0.000
30	I	17	VAL	0	-0.100	0.077	13.693	-0.002	-0.002	0.000	0.000	0.000	0.000
31	I	18	CYS	0	0.034	-0.139	17.097	0.038	0.038	0.000	0.000	0.000	0.000
32	I	18	CYS	0	-0.255	0.217	18.603	-0.002	-0.002	0.000	0.000	0.000	0.000
33	I	19	GLY	0	0.070	-0.065	20.282	0.026	0.026	0.000	0.000	0.000	0.000
34	I	20	ASP	0	0.041	-0.042	23.127	-0.007	-0.007	0.000	0.000	0.000	0.000
35	I	20	ASP	-1	-0.943	-0.839	27.320	-0.100	-0.100	0.000	0.000	0.000	0.000
36	I	21	ARG	0	-0.004	-0.120	24.478	0.007	0.007	0.000	0.000	0.000	0.000
37	I	21	ARG	1	0.778	1.023	20.382	0.038	0.038	0.000	0.000	0.000	0.000
38	I	22	GLY	0	0.010	-0.064	24.001	0.008	0.008	0.000	0.000	0.000	0.000
39	I	23	PHE	0	0.021	-0.014	20.794	0.014	0.014	0.000	0.000	0.000	0.000
40	I	23	PHE	0	-0.033	0.088	20.093	-0.006	-0.006	0.000	0.000	0.000	0.000
41	I	24	TYR	0	0.036	-0.117	21.291	-0.007	-0.007	0.000	0.000	0.000	0.000
42	I	24	TYR	0	-0.069	0.104	22.145	0.006	0.006	0.000	0.000	0.000	0.000
43	I	25	PHE	0	0.137	-0.083	19.858	-0.004	-0.004	0.000	0.000	0.000	0.000
44	I	25	PHE	0	-0.080	0.105	19.426	0.004	0.004	0.000	0.000	0.000	0.000
45	I	26	ASN	0	0.077	-0.081	19.392	-0.008	-0.008	0.000	0.000	0.000	0.000
46	I	26	ASN	0	-0.108	0.049	20.884	0.005	0.005	0.000	0.000	0.000	0.000
47	I	27	LYS	0	0.105	-0.091	20.593	-0.011	-0.011	0.000	0.000	0.000	0.000
48	I	27	LYS	1	0.823	1.073	17.031	-0.133	-0.133	0.000	0.000	0.000	0.000
49	I	28	PRO	0	0.011	-0.083	21.374	0.011	0.011	0.000	0.000	0.000	0.000
50	I	29	THR	0	-0.071	-0.006	22.228	0.010	0.010	0.000	0.000	0.000	0.000
51	I	29	THR	0	0.014	0.095	21.097	0.010	0.010	0.000	0.000	0.000	0.000
52	I	30	GLY	0	0.068	-0.057	23.363	-0.002	-0.002	0.000	0.000	0.000	0.000
53	I	31	TYR	0	0.014	0.001	26.179	0.000	0.000	0.000	0.000	0.000	0.000
54	I	31	TYR	0	-0.124	0.063	29.083	0.000	0.000	0.000	0.000	0.000	0.000
55	I	32	GLY	0	0.095	-0.087	29.348	-0.008	-0.008	0.000	0.000	0.000	0.000
56	I	33	SER	0	0.035	-0.033	26.588	-0.013	-0.013	0.000	0.000	0.000	0.000
57	I	33	SER	0	-0.069	0.056	26.020	0.002	0.002	0.000	0.000	0.000	0.000
58	I	34	SER	0	0.045	-0.034	22.128	0.014	0.014	0.000	0.000	0.000	0.000
59	I	34	SER	0	0.032	0.090	21.108	-0.003	-0.003	0.000	0.000	0.000	0.000
60	I	35	SER	0	0.019	-0.064	21.333	0.022	0.022	0.000	0.000	0.000	0.000
61	I	35	SER	0	-0.009	0.040	21.274	-0.005	-0.005	0.000	0.000	0.000	0.000
62	I	36	ARG	0	0.012	-0.032	23.558	-0.012	-0.012	0.000	0.000	0.000	0.000
63	I	36	ARG	1	0.781	1.000	27.440	-0.067	-0.067	0.000	0.000	0.000	0.000
64	I	37	ARG	0	0.056	-0.105	27.001	0.005	0.005	0.000	0.000	0.000	0.000
65	I	37	ARG	0	0.032	0.137	29.235	0.006	0.006	0.000	0.000	0.000	0.000
66	I	38	ALA	0	0.139	-0.120	27.054	-0.003	-0.003	0.000	0.000	0.000	0.000
67	I	38	ALA	0	-0.118	0.100	25.980	-0.002	-0.002	0.000	0.000	0.000	0.000
68	I	39	PRO	0	0.023	-0.080	24.634	-0.009	-0.009	0.000	0.000	0.000	0.000
69	I	40	GLN	0	-0.016	-0.033	22.301	0.006	0.006	0.000	0.000	0.000	0.000
70	I	40	GLN	0	0.025	0.114	22.059	0.000	0.000	0.000	0.000	0.000	0.000
71	I	41	THR	0	0.001	-0.075	17.620	0.007	0.007	0.000	0.000	0.000	0.000
72	I	41	THR	0	-0.019	0.087	16.599	0.018	0.018	0.000	0.000	0.000	0.000
73	I	42	GLY	0	0.100	-0.060	17.123	-0.007	-0.007	0.000	0.000	0.000	0.000
74	I	43	ILE	0	0.057	-0.007	14.458	0.008	0.008	0.000	0.000	0.000	0.000
75	I	43	ILE	0	-0.035	0.133	12.508	0.003	0.003	0.000	0.000	0.000	0.000
76	I	44	VAL	0	0.129	-0.084	13.605	-0.072	-0.072	0.000	0.000	0.000	0.000
77	I	44	VAL	0	-0.052	0.092	16.740	0.004	0.004	0.000	0.000	0.000	0.000
78	I	45	ASP	0	0.119	-0.067	14.100	-0.083	-0.083	0.000	0.000	0.000	0.000
79	I	45	ASP	-1	-0.943	-0.825	15.507	-0.074	-0.074	0.000	0.000	0.000	0.000
80	I	46	GLU	0	0.030	-0.101	11.574	-0.022	-0.022	0.000	0.000	0.000	0.000
81	I	46	GLU	-1	-0.885	-0.799	10.965	0.176	0.176	0.000	0.000	0.000	0.000
82	I	47	CYS	0	0.085	-0.109	9.333	-0.005	-0.005	0.000	0.000	0.000	0.000
83	I	47	CYS	0	-0.258	0.229	7.414	0.115	0.115	0.000	0.000	0.000	0.000
84	I	48	CYS	0	0.116	-0.090	9.458	-0.282	-0.282	0.000	0.000	0.000	0.000
85	I	49	PHE	0	0.027	-0.075	11.153	-0.134	-0.134	0.000	0.000	0.000	0.000
86	I	49	PHE	0	-0.085	0.084	12.766	0.007	0.007	0.000	0.000	0.000	0.000
87	I	50	ARG	0	0.091	-0.077	8.853	0.043	0.043	0.000	0.000	0.000	0.000
88	I	50	ARG	1	0.679	0.934	9.500	0.019	0.019	0.000	0.000	0.000	0.000
89	I	51	SER	0	0.056	-0.060	5.254	0.053	0.089	-0.002	-0.002	-0.032	0.000
90	I	51	SER	0	-0.026	0.061	4.513	0.281	0.346	-0.001	-0.013	-0.051	0.000
91	I	52	CYS	0	0.036	-0.133	5.710	0.429	0.429	0.000	0.000	0.000	0.000
92	I	53	ASP	0	0.087	-0.067	5.239	-0.713	-0.713	0.000	0.000	0.000	0.000
93	I	53	ASP	-1	-0.845	-0.810	5.525	0.491	0.491	0.000	0.000	0.000	0.000
94	I	54	LEU	0	0.105	-0.108	7.073	0.100	0.100	0.000	0.000	0.000	0.000
95	I	54	LEU	0	-0.036	0.121	9.188	0.015	0.015	0.000	0.000	0.000	0.000
96	I	55	ARG	0	0.159	-0.061	9.759	-0.016	-0.016	0.000	0.000	0.000	0.000
97	I	55	ARG	1	0.712	0.984	10.367	-0.163	-0.163	0.000	0.000	0.000	0.000
98	I	56	ARG	0	0.069	-0.125	10.281	0.036	0.036	0.000	0.000	0.000	0.000
99	I	56	ARG	1	0.695	0.980	7.325	-0.433	-0.433	0.000	0.000	0.000	0.000
100	I	57	LEU	0	0.048	-0.111	11.583	0.039	0.039	0.000	0.000	0.000	0.000
101	I	57	LEU	0	-0.048	0.105	11.258	-0.005	-0.005	0.000	0.000	0.000	0.000
102	I	58	GLU	0	0.150	-0.108	13.560	-0.005	-0.005	0.000	0.000	0.000	0.000
103	I	58	GLU	-1	-0.874	-0.779	14.224	0.073	0.073	0.000	0.000	0.000	0.000
104	I	59	MET	0	-0.040	-0.105	15.238	-0.004	-0.004	0.000	0.000	0.000	0.000
105	I	59	MET	0	-0.137	0.061	13.405	0.019	0.019	0.000	0.000	0.000	0.000
106	I	60	TYR	0	0.032	-0.110	16.963	0.028	0.028	0.000	0.000	0.000	0.000
107	I	60	TYR	0	-0.110	0.080	15.015	-0.002	-0.002	0.000	0.000	0.000	0.000
108	I	61	CYS	0	0.097	-0.136	18.543	-0.019	-0.019	0.000	0.000	0.000	0.000
109	I	62	ALA	0	0.109	-0.086	20.396	0.027	0.027	0.000	0.000	0.000	0.000
110	I	62	ALA	0	-0.051	0.134	24.878	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	63	PRO	0	-0.073	-0.130	24.066	0.001	0.001	0.000	0.000	0.000	0.000
112	I	64	LEU	0	-0.039	-0.019	26.450	-0.008	-0.008	0.000	0.000	0.000	0.000
113	I	64	LEU	0	0.054	0.041	25.301	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:2:PRO)