FMO DATABASE

FMODB ID: QNL4Y

Calculation Name: 2DSR-G-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: G

ChEMBL ID: CHEMBL2310

UniProt ID: P22692

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptHSide
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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-472102.82024
FMO2-HF: Nuclear repulsion	440155.858684
FMO2-HF: Total energy	-31946.961556
FMO2-MP2: Total energy	-32035.943158

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.
-2.982	3.657	2.898	-4.403	-5.133	-0.029

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 : 0.044 / q_NPA : 0.023

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	G	152	SER	0	0.016	0.091	4.439	0.446	0.744	-0.001	-0.110	-0.187	0.000
4	G	153	CYS	0	0.188	-0.095	3.455	-0.948	1.403	-0.001	-1.299	-1.051	0.005
5	G	153	CYS	0	-0.258	0.222	4.709	0.164	0.223	-0.002	-0.006	-0.051	0.000
6	G	154	GLN	0	0.147	-0.077	3.457	1.592	1.830	0.003	-0.062	-0.178	0.000
7	G	154	GLN	0	-0.073	0.109	3.298	-0.971	-0.484	0.042	-0.188	-0.341	0.000
8	G	155	SER	0	-0.018	-0.114	4.720	1.266	1.397	-0.002	-0.021	-0.108	0.000
9	G	155	SER	0	-0.054	0.070	4.260	0.777	0.837	-0.001	-0.025	-0.034	0.000
10	G	156	GLU	0	0.110	-0.089	6.437	0.753	0.753	0.000	0.000	0.000	0.000
11	G	156	GLU	-1	-0.921	-0.794	7.838	-1.416	-1.416	0.000	0.000	0.000	0.000
12	G	157	LEU	0	0.059	-0.107	7.996	0.514	0.514	0.000	0.000	0.000	0.000
13	G	157	LEU	0	-0.093	0.086	8.021	-0.025	-0.025	0.000	0.000	0.000	0.000
14	G	158	HIS	0	0.077	-0.096	8.819	0.372	0.372	0.000	0.000	0.000	0.000
15	G	158	HIS	0	-0.078	0.091	9.007	-0.091	-0.091	0.000	0.000	0.000	0.000
16	G	159	ARG	0	0.180	-0.062	10.521	0.252	0.252	0.000	0.000	0.000	0.000
17	G	159	ARG	1	0.702	0.980	11.515	1.174	1.174	0.000	0.000	0.000	0.000
18	G	160	ALA	0	0.043	-0.128	12.527	0.182	0.182	0.000	0.000	0.000	0.000
19	G	160	ALA	0	-0.056	0.122	13.349	-0.007	-0.007	0.000	0.000	0.000	0.000
20	G	161	LEU	0	0.046	-0.111	13.742	0.134	0.134	0.000	0.000	0.000	0.000
21	G	161	LEU	0	-0.061	0.099	12.652	0.008	0.008	0.000	0.000	0.000	0.000
22	G	162	GLU	0	0.120	-0.080	14.876	0.115	0.115	0.000	0.000	0.000	0.000
23	G	162	GLU	-1	-1.039	-0.861	14.789	-0.794	-0.794	0.000	0.000	0.000	0.000
24	G	163	ARG	0	0.090	-0.104	16.651	0.082	0.082	0.000	0.000	0.000	0.000
25	G	163	ARG	1	0.848	1.059	16.614	0.638	0.638	0.000	0.000	0.000	0.000
26	G	164	LEU	0	0.045	-0.125	18.281	0.070	0.070	0.000	0.000	0.000	0.000
27	G	164	LEU	0	-0.096	0.106	17.127	0.004	0.004	0.000	0.000	0.000	0.000
28	G	165	ALA	0	0.129	-0.077	19.566	0.055	0.055	0.000	0.000	0.000	0.000
29	G	165	ALA	0	-0.071	0.111	19.932	-0.003	-0.003	0.000	0.000	0.000	0.000
30	G	166	ALA	0	0.039	-0.107	21.385	0.038	0.038	0.000	0.000	0.000	0.000
31	G	166	ALA	0	-0.078	0.102	21.741	-0.002	-0.002	0.000	0.000	0.000	0.000
32	G	167	SER	0	-0.063	-0.115	23.200	0.025	0.025	0.000	0.000	0.000	0.000
33	G	167	SER	0	-0.039	0.073	25.365	0.004	0.004	0.000	0.000	0.000	0.000
34	G	168	GLN	0	0.041	-0.097	25.398	-0.023	-0.023	0.000	0.000	0.000	0.000
35	G	168	GLN	0	-0.047	0.104	25.660	0.019	0.019	0.000	0.000	0.000	0.000
36	G	169	SER	0	0.100	-0.055	27.530	0.007	0.007	0.000	0.000	0.000	0.000
37	G	169	SER	0	-0.062	0.052	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
38	G	170	ARG	0	0.008	-0.107	24.336	0.020	0.020	0.000	0.000	0.000	0.000
39	G	170	ARG	1	0.740	0.974	22.719	0.353	0.353	0.000	0.000	0.000	0.000
40	G	171	THR	0	-0.006	-0.098	25.871	0.008	0.008	0.000	0.000	0.000	0.000
41	G	171	THR	0	-0.002	0.069	27.400	0.004	0.004	0.000	0.000	0.000	0.000
42	G	172	HIS	0	0.101	-0.084	24.148	-0.029	-0.029	0.000	0.000	0.000	0.000
43	G	172	HIS	0	-0.056	0.095	23.894	-0.010	-0.010	0.000	0.000	0.000	0.000
44	G	173	GLU	0	0.112	-0.122	24.114	-0.023	-0.023	0.000	0.000	0.000	0.000
45	G	173	GLU	-1	-0.966	-0.823	27.438	-0.206	-0.206	0.000	0.000	0.000	0.000
46	G	174	ASP	0	0.046	-0.112	23.888	-0.012	-0.012	0.000	0.000	0.000	0.000
47	G	174	ASP	-1	-0.809	-0.771	23.324	-0.295	-0.295	0.000	0.000	0.000	0.000
48	G	175	LEU	0	0.008	-0.113	20.095	-0.039	-0.039	0.000	0.000	0.000	0.000
49	G	175	LEU	0	-0.069	0.110	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
50	G	176	TYR	0	0.099	-0.087	19.559	-0.053	-0.053	0.000	0.000	0.000	0.000
51	G	176	TYR	0	-0.090	0.096	23.213	0.008	0.008	0.000	0.000	0.000	0.000
52	G	177	ILE	0	-0.010	-0.118	20.814	-0.021	-0.021	0.000	0.000	0.000	0.000
53	G	177	ILE	0	-0.089	0.099	22.500	0.002	0.002	0.000	0.000	0.000	0.000
54	G	178	ILE	0	0.006	-0.120	18.524	-0.022	-0.022	0.000	0.000	0.000	0.000
55	G	178	ILE	0	-0.097	0.086	17.332	-0.005	-0.005	0.000	0.000	0.000	0.000
56	G	179	PRO	0	0.019	-0.090	15.666	-0.019	-0.019	0.000	0.000	0.000	0.000
57	G	180	ILE	0	0.091	-0.024	13.343	-0.129	-0.129	0.000	0.000	0.000	0.000
58	G	180	ILE	0	-0.082	0.117	12.461	0.002	0.002	0.000	0.000	0.000	0.000
59	G	181	PRO	0	-0.050	-0.108	9.258	0.095	0.095	0.000	0.000	0.000	0.000
60	G	182	ASN	0	0.221	0.071	10.942	-0.079	-0.079	0.000	0.000	0.000	0.000
61	G	182	ASN	0	-0.208	0.029	12.663	0.021	0.021	0.000	0.000	0.000	0.000
62	G	183	CYS	0	0.095	-0.129	6.941	0.207	0.207	0.000	0.000	0.000	0.000
63	G	184	ASP	0	0.052	-0.078	6.977	0.148	0.148	0.000	0.000	0.000	0.000
64	G	184	ASP	-1	-0.886	-0.830	6.123	0.596	0.596	0.000	0.000	0.000	0.000
65	G	185	ARG	0	0.163	-0.059	6.647	-0.368	-0.368	0.000	0.000	0.000	0.000
66	G	185	ARG	1	0.858	1.054	9.455	-0.288	-0.288	0.000	0.000	0.000	0.000
67	G	186	ASN	0	0.014	-0.099	5.589	-0.386	-0.386	0.000	0.000	0.000	0.000
68	G	186	ASN	0	-0.186	0.017	5.781	0.076	0.076	0.000	0.000	0.000	0.000
69	G	187	GLY	0	0.066	-0.063	2.429	2.485	3.133	0.489	-0.379	-0.758	-0.003
70	G	188	ASN	0	0.072	0.028	2.376	-6.554	-5.549	2.031	-1.546	-1.489	-0.023
71	G	188	ASN	0	-0.111	0.052	2.867	-1.269	0.056	0.340	-0.744	-0.921	-0.008
72	G	189	PHE	0	0.095	-0.094	4.027	-0.242	-0.208	0.002	-0.022	-0.015	0.000
73	G	189	PHE	0	-0.044	0.133	5.848	-0.081	-0.081	0.000	0.000	0.000	0.000
74	G	190	HIS	0	0.032	-0.124	7.283	0.355	0.355	0.000	0.000	0.000	0.000
75	G	190	HIS	0	-0.077	0.108	11.119	0.105	0.105	0.000	0.000	0.000	0.000
76	G	191	PRO	0	-0.014	-0.098	10.589	-0.077	-0.077	0.000	0.000	0.000	0.000
77	G	192	LYS	0	0.203	0.067	12.813	-0.031	-0.031	0.000	0.000	0.000	0.000
78	G	192	LYS	1	0.637	0.947	16.335	0.112	0.112	0.000	0.000	0.000	0.000
79	G	193	GLN	0	0.032	-0.143	14.268	-0.020	-0.020	0.000	0.000	0.000	0.000
80	G	193	GLN	0	-0.085	0.106	10.640	-0.081	-0.081	0.000	0.000	0.000	0.000
81	G	194	CYS	0	0.038	-0.115	15.061	0.047	0.047	0.000	0.000	0.000	0.000
82	G	194	CYS	0	-0.219	0.165	18.693	0.020	0.020	0.000	0.000	0.000	0.000
83	G	195	HIS	0	0.161	-0.064	17.772	-0.065	-0.065	0.000	0.000	0.000	0.000
84	G	195	HIS	0	-0.060	0.114	20.355	0.024	0.024	0.000	0.000	0.000	0.000
85	G	196	PRO	0	-0.033	-0.088	19.271	0.024	0.024	0.000	0.000	0.000	0.000
86	G	197	ALA	0	0.155	0.021	21.236	0.008	0.008	0.000	0.000	0.000	0.000
87	G	197	ALA	0	-0.117	0.075	24.918	0.003	0.003	0.000	0.000	0.000	0.000
88	G	198	LEU	0	-0.020	-0.151	24.887	-0.013	-0.013	0.000	0.000	0.000	0.000
89	G	198	LEU	0	-0.009	0.138	25.519	0.000	0.000	0.000	0.000	0.000	0.000
90	G	199	ASP	0	0.041	-0.107	27.772	0.007	0.007	0.000	0.000	0.000	0.000
91	G	199	ASP	-1	-0.968	-0.818	31.578	-0.166	-0.166	0.000	0.000	0.000	0.000
92	G	200	GLY	0	0.016	-0.118	30.508	0.011	0.011	0.000	0.000	0.000	0.000
93	G	201	GLN	0	0.008	-0.035	29.718	0.010	0.010	0.000	0.000	0.000	0.000
94	G	201	GLN	0	-0.054	0.126	29.950	0.003	0.003	0.000	0.000	0.000	0.000
95	G	202	ARG	0	0.143	-0.075	25.860	-0.018	-0.018	0.000	0.000	0.000	0.000
96	G	202	ARG	1	0.834	1.042	21.586	0.173	0.173	0.000	0.000	0.000	0.000
97	G	203	GLY	0	-0.002	-0.079	23.125	0.008	0.008	0.000	0.000	0.000	0.000
98	G	204	LYS	0	0.042	0.001	23.323	0.005	0.005	0.000	0.000	0.000	0.000
99	G	204	LYS	1	0.731	0.983	24.149	0.130	0.130	0.000	0.000	0.000	0.000
100	G	205	CYS	0	0.042	-0.113	19.673	-0.036	-0.036	0.000	0.000	0.000	0.000
101	G	206	TRP	0	0.144	-0.069	18.215	0.039	0.039	0.000	0.000	0.000	0.000
102	G	206	TRP	0	-0.059	0.097	15.026	0.019	0.019	0.000	0.000	0.000	0.000
103	G	207	CYS	0	0.116	-0.100	15.957	-0.035	-0.035	0.000	0.000	0.000	0.000
104	G	207	CYS	0	-0.239	0.160	16.571	-0.006	-0.006	0.000	0.000	0.000	0.000
105	G	208	VAL	0	0.005	-0.109	12.284	0.027	0.027	0.000	0.000	0.000	0.000
106	G	208	VAL	0	-0.022	0.105	10.604	-0.017	-0.017	0.000	0.000	0.000	0.000
107	G	209	ASP	0	0.126	-0.087	11.084	0.066	0.066	0.000	0.000	0.000	0.000
108	G	209	ASP	-1	-0.881	-0.797	9.272	0.113	0.113	0.000	0.000	0.000	0.000
109	G	210	ARG	0	0.072	-0.085	8.326	-0.233	-0.233	0.000	0.000	0.000	0.000
110	G	210	ARG	1	0.856	1.043	7.936	-0.248	-0.248	0.000	0.000	0.000	0.000
111	G	211	LYS	0	0.148	-0.045	5.079	-0.177	-0.177	0.000	0.000	0.000	0.000
112	G	211	LYS	1	0.852	1.059	5.342	-0.873	-0.873	0.000	0.000	0.000	0.000
113	G	212	THR	0	-0.012	-0.108	5.083	-0.595	-0.592	-0.002	-0.001	0.000	0.000
114	G	212	THR	0	-0.084	0.054	8.838	0.062	0.062	0.000	0.000	0.000	0.000
115	G	213	GLY	0	0.046	-0.091	7.773	-0.214	-0.214	0.000	0.000	0.000	0.000
116	G	214	VAL	0	0.074	-0.025	9.324	-0.018	-0.018	0.000	0.000	0.000	0.000
117	G	214	VAL	0	-0.078	0.119	11.433	0.008	0.008	0.000	0.000	0.000	0.000
118	G	215	LYS	0	0.120	-0.075	12.712	0.059	0.059	0.000	0.000	0.000	0.000
119	G	215	LYS	1	0.781	1.024	16.419	0.194	0.194	0.000	0.000	0.000	0.000
120	G	216	LEU	0	0.017	-0.140	15.700	0.008	0.008	0.000	0.000	0.000	0.000
121	G	216	LEU	0	-0.055	0.124	14.756	0.008	0.008	0.000	0.000	0.000	0.000
122	G	217	PRO	0	-0.044	-0.115	17.573	-0.015	-0.015	0.000	0.000	0.000	0.000
123	G	218	GLY	0	0.064	0.026	21.419	0.014	0.014	0.000	0.000	0.000	0.000
124	G	219	GLY	0	0.002	0.005	22.991	-0.022	-0.022	0.000	0.000	0.000	0.000
125	G	220	LEU	0	0.097	0.005	22.927	0.001	0.001	0.000	0.000	0.000	0.000
126	G	220	LEU	0	-0.068	0.096	21.613	-0.001	-0.001	0.000	0.000	0.000	0.000
127	G	221	GLU	0	0.084	-0.120	23.242	0.008	0.008	0.000	0.000	0.000	0.000
128	G	221	GLU	-1	-0.838	-0.739	24.505	-0.098	-0.098	0.000	0.000	0.000	0.000
129	G	222	PRO	0	0.023	-0.103	23.582	-0.024	-0.024	0.000	0.000	0.000	0.000
130	G	223	LYS	0	0.185	0.054	22.141	0.011	0.011	0.000	0.000	0.000	0.000
131	G	223	LYS	1	0.838	1.040	20.014	0.118	0.118	0.000	0.000	0.000	0.000
132	G	224	GLY	0	-0.104	-0.171	22.899	0.007	0.007	0.000	0.000	0.000	0.000
133	G	225	GLU	0	0.104	0.012	25.344	0.014	0.014	0.000	0.000	0.000	0.000
134	G	225	GLU	-1	-0.955	-0.825	26.917	-0.082	-0.082	0.000	0.000	0.000	0.000
135	G	226	LEU	0	0.138	-0.080	22.216	0.014	0.014	0.000	0.000	0.000	0.000
136	G	226	LEU	0	-0.162	0.080	19.705	-0.005	-0.005	0.000	0.000	0.000	0.000
137	G	227	ASP	0	0.086	-0.122	21.599	-0.009	-0.009	0.000	0.000	0.000	0.000
138	G	227	ASP	-1	-0.925	-0.795	21.595	0.018	0.018	0.000	0.000	0.000	0.000
139	G	228	CYS	0	-0.027	-0.100	17.451	-0.001	-0.001	0.000	0.000	0.000	0.000
140	G	229	HIS	0	0.052	-0.085	17.312	0.009	0.009	0.000	0.000	0.000	0.000
141	G	229	HIS	0	0.060	0.027	16.105	0.036	0.036	0.000	0.000	0.000	0.000

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