FMO DATABASE

FMODB ID: 1VL9Z

Calculation Name: 1G7D-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G7D

Chain ID: A

ChEMBL ID:

UniProt ID: P52555

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	106
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-800270.524038
FMO2-HF: Nuclear repulsion	759035.740023
FMO2-HF: Total energy	-41234.784015
FMO2-MP2: Total energy	-41355.339157

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:155:PRO)

Summations of interaction energy for fragment #1(A:155: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.
-12.733	-7.415	6.216	-5.575	-5.958	-0.045

Interaction energy analysis for fragmet #1(A:155:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.885

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	157	CYS	0	-0.023	0.000	3.850	5.306	7.535	-0.025	-1.150	-1.054	-0.005
80	A	234	GLU	-1	-0.828	-0.930	2.956	-34.742	-34.328	0.088	-0.137	-0.365	0.000
81	A	235	GLY	0	-0.007	0.006	3.430	-8.470	-7.663	0.023	-0.313	-0.517	-0.002
84	A	238	GLU	-1	-0.762	-0.856	2.224	-74.770	-73.246	6.119	-3.845	-3.798	-0.038
88	A	242	ARG	1	0.811	0.875	3.250	52.551	52.895	0.011	-0.130	-0.224	0.000
4	A	158	LEU	0	-0.008	0.006	6.652	0.353	0.353	0.000	0.000	0.000	0.000
5	A	159	PRO	0	0.042	0.026	9.686	2.381	2.381	0.000	0.000	0.000	0.000
6	A	160	ALA	0	0.024	0.003	12.433	1.753	1.753	0.000	0.000	0.000	0.000
7	A	161	TYR	0	-0.012	-0.021	11.162	1.063	1.063	0.000	0.000	0.000	0.000
8	A	162	ASP	-1	-0.872	-0.931	15.472	-15.615	-15.615	0.000	0.000	0.000	0.000
9	A	163	ALA	0	0.046	0.017	16.986	1.000	1.000	0.000	0.000	0.000	0.000
10	A	164	LEU	0	-0.041	-0.024	16.411	0.882	0.882	0.000	0.000	0.000	0.000
11	A	165	ALA	0	0.005	-0.004	19.746	0.852	0.852	0.000	0.000	0.000	0.000
12	A	166	GLY	0	0.017	0.012	21.333	0.676	0.676	0.000	0.000	0.000	0.000
13	A	167	GLN	0	-0.015	-0.024	22.219	0.648	0.648	0.000	0.000	0.000	0.000
14	A	168	PHE	0	-0.036	-0.030	23.690	0.591	0.591	0.000	0.000	0.000	0.000
15	A	169	ILE	0	-0.045	-0.020	25.846	0.560	0.560	0.000	0.000	0.000	0.000
16	A	170	GLU	-1	-0.885	-0.932	24.992	-12.149	-12.149	0.000	0.000	0.000	0.000
17	A	171	ALA	0	-0.034	-0.003	28.358	0.406	0.406	0.000	0.000	0.000	0.000
18	A	172	SER	0	0.013	0.005	30.021	0.095	0.095	0.000	0.000	0.000	0.000
19	A	173	SER	0	0.014	0.005	33.257	0.174	0.174	0.000	0.000	0.000	0.000
20	A	174	ARG	1	0.952	0.963	32.349	8.928	8.928	0.000	0.000	0.000	0.000
21	A	175	GLU	-1	-0.824	-0.916	31.802	-9.567	-9.567	0.000	0.000	0.000	0.000
22	A	176	ALA	0	-0.004	0.003	30.301	-0.296	-0.296	0.000	0.000	0.000	0.000
23	A	177	ARG	1	0.839	0.925	27.858	9.814	9.814	0.000	0.000	0.000	0.000
24	A	178	GLN	0	-0.041	-0.030	27.128	-0.639	-0.639	0.000	0.000	0.000	0.000
25	A	179	ALA	0	-0.023	-0.006	27.290	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	180	ILE	0	0.007	0.009	22.579	-0.588	-0.588	0.000	0.000	0.000	0.000
27	A	181	LEU	0	-0.015	-0.006	22.590	-0.769	-0.769	0.000	0.000	0.000	0.000
28	A	182	LYS	1	0.814	0.877	22.872	12.044	12.044	0.000	0.000	0.000	0.000
29	A	183	GLN	0	0.026	0.016	20.505	-0.879	-0.879	0.000	0.000	0.000	0.000
30	A	184	GLY	0	0.022	0.007	18.316	-0.915	-0.915	0.000	0.000	0.000	0.000
31	A	185	GLN	0	0.009	-0.009	18.275	-0.982	-0.982	0.000	0.000	0.000	0.000
32	A	186	ASP	-1	-0.777	-0.863	19.782	-13.905	-13.905	0.000	0.000	0.000	0.000
33	A	187	GLY	0	0.039	0.028	16.501	-0.556	-0.556	0.000	0.000	0.000	0.000
34	A	188	LEU	0	-0.015	-0.009	14.915	-1.740	-1.740	0.000	0.000	0.000	0.000
35	A	189	SER	0	-0.031	-0.021	15.299	-0.510	-0.510	0.000	0.000	0.000	0.000
36	A	190	GLY	0	-0.016	-0.007	13.542	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	191	VAL	0	-0.024	0.001	10.044	-2.639	-2.639	0.000	0.000	0.000	0.000
38	A	192	LYS	1	0.860	0.932	5.633	34.007	34.007	0.000	0.000	0.000	0.000
39	A	193	GLU	-1	-0.720	-0.865	8.839	-26.797	-26.797	0.000	0.000	0.000	0.000
40	A	194	THR	0	-0.026	-0.008	9.044	-1.936	-1.936	0.000	0.000	0.000	0.000
41	A	195	ASP	-1	-0.796	-0.896	6.679	-40.741	-40.741	0.000	0.000	0.000	0.000
42	A	196	LYS	1	0.829	0.896	9.657	23.266	23.266	0.000	0.000	0.000	0.000
43	A	197	LYS	1	0.894	0.982	10.894	26.192	26.192	0.000	0.000	0.000	0.000
44	A	198	TRP	0	0.011	-0.021	7.876	2.785	2.785	0.000	0.000	0.000	0.000
45	A	199	ALA	0	0.008	-0.006	12.610	1.160	1.160	0.000	0.000	0.000	0.000
46	A	200	SER	0	-0.014	-0.019	14.113	1.510	1.510	0.000	0.000	0.000	0.000
47	A	201	GLN	0	0.033	0.014	16.405	1.562	1.562	0.000	0.000	0.000	0.000
48	A	202	TYR	0	0.034	0.047	14.034	0.488	0.488	0.000	0.000	0.000	0.000
49	A	203	LEU	0	-0.009	0.003	18.308	1.008	1.008	0.000	0.000	0.000	0.000
50	A	204	LYS	1	0.806	0.918	20.624	14.384	14.384	0.000	0.000	0.000	0.000
51	A	205	ILE	0	0.004	0.017	20.463	0.587	0.587	0.000	0.000	0.000	0.000
52	A	206	MET	0	0.017	-0.008	21.075	0.251	0.251	0.000	0.000	0.000	0.000
53	A	207	GLY	0	0.004	0.007	23.736	0.424	0.424	0.000	0.000	0.000	0.000
54	A	208	LYS	1	0.834	0.895	26.264	10.917	10.917	0.000	0.000	0.000	0.000
55	A	209	ILE	0	-0.009	0.012	24.997	0.323	0.323	0.000	0.000	0.000	0.000
56	A	210	LEU	0	-0.013	-0.009	28.640	0.405	0.405	0.000	0.000	0.000	0.000
57	A	211	ASP	-1	-0.853	-0.896	31.065	-9.639	-9.639	0.000	0.000	0.000	0.000
58	A	212	GLN	0	-0.050	-0.024	30.399	0.053	0.053	0.000	0.000	0.000	0.000
59	A	213	GLY	0	0.079	0.042	30.854	0.311	0.311	0.000	0.000	0.000	0.000
60	A	214	GLU	-1	-0.854	-0.948	28.343	-10.484	-10.484	0.000	0.000	0.000	0.000
61	A	215	ASP	-1	-0.850	-0.896	27.795	-10.858	-10.858	0.000	0.000	0.000	0.000
62	A	216	PHE	0	-0.024	-0.002	24.229	-0.537	-0.537	0.000	0.000	0.000	0.000
63	A	217	PRO	0	-0.014	-0.014	22.306	-0.348	-0.348	0.000	0.000	0.000	0.000
64	A	218	ALA	0	0.044	0.031	22.973	-0.491	-0.491	0.000	0.000	0.000	0.000
65	A	219	SER	0	0.002	-0.039	24.958	-0.177	-0.177	0.000	0.000	0.000	0.000
66	A	220	GLU	-1	-0.862	-0.896	21.372	-13.628	-13.628	0.000	0.000	0.000	0.000
67	A	221	LEU	0	-0.003	-0.009	19.211	-0.612	-0.612	0.000	0.000	0.000	0.000
68	A	222	ALA	0	-0.020	0.001	20.991	-0.318	-0.318	0.000	0.000	0.000	0.000
69	A	223	ARG	1	0.846	0.912	20.752	13.936	13.936	0.000	0.000	0.000	0.000
70	A	224	ILE	0	0.019	0.003	15.431	-0.633	-0.633	0.000	0.000	0.000	0.000
71	A	225	SER	0	-0.023	-0.024	16.487	-0.727	-0.727	0.000	0.000	0.000	0.000
72	A	226	LYS	1	0.917	0.961	17.593	12.952	12.952	0.000	0.000	0.000	0.000
73	A	227	LEU	0	-0.067	-0.022	13.007	-0.615	-0.615	0.000	0.000	0.000	0.000
74	A	228	ILE	0	-0.054	-0.023	13.209	-1.371	-1.371	0.000	0.000	0.000	0.000
75	A	229	GLU	-1	-0.821	-0.893	14.492	-14.349	-14.349	0.000	0.000	0.000	0.000
76	A	230	ASN	0	-0.046	-0.030	15.281	-0.338	-0.338	0.000	0.000	0.000	0.000
77	A	231	LYS	1	0.876	0.935	8.040	27.229	27.229	0.000	0.000	0.000	0.000
78	A	232	MET	0	-0.041	-0.006	6.842	-0.280	-0.280	0.000	0.000	0.000	0.000
79	A	233	SER	0	0.054	0.016	8.504	0.707	0.707	0.000	0.000	0.000	0.000
82	A	236	LYS	1	0.874	0.894	5.924	28.853	28.853	0.000	0.000	0.000	0.000
83	A	237	LYS	1	0.874	0.959	7.449	22.728	22.728	0.000	0.000	0.000	0.000
85	A	239	GLU	-1	-0.828	-0.891	5.462	-31.397	-31.397	0.000	0.000	0.000	0.000
86	A	240	LEU	0	0.000	0.013	7.664	1.930	1.930	0.000	0.000	0.000	0.000
87	A	241	GLN	0	0.076	0.015	7.934	2.647	2.647	0.000	0.000	0.000	0.000
89	A	243	SER	0	-0.001	-0.008	8.493	2.373	2.373	0.000	0.000	0.000	0.000
90	A	244	LEU	0	0.004	0.015	11.818	1.231	1.231	0.000	0.000	0.000	0.000
91	A	245	ASN	0	0.010	-0.001	9.342	-0.936	-0.936	0.000	0.000	0.000	0.000
92	A	246	ILE	0	-0.005	0.002	12.731	1.038	1.038	0.000	0.000	0.000	0.000
93	A	247	LEU	0	-0.022	-0.009	15.148	1.103	1.103	0.000	0.000	0.000	0.000
94	A	248	THR	0	-0.020	-0.009	15.982	1.167	1.167	0.000	0.000	0.000	0.000
95	A	249	ALA	0	0.044	0.020	17.172	0.680	0.680	0.000	0.000	0.000	0.000
96	A	250	PHE	0	-0.036	-0.035	16.507	0.683	0.683	0.000	0.000	0.000	0.000
97	A	251	ARG	1	0.806	0.889	19.795	13.441	13.441	0.000	0.000	0.000	0.000
98	A	252	LYS	1	0.797	0.891	21.202	13.468	13.468	0.000	0.000	0.000	0.000
99	A	253	LYS	1	0.856	0.903	20.880	13.476	13.476	0.000	0.000	0.000	0.000
100	A	254	GLY	0	0.018	0.012	17.735	0.174	0.174	0.000	0.000	0.000	0.000
101	A	255	ALA	0	-0.039	-0.012	18.592	-0.483	-0.483	0.000	0.000	0.000	0.000
102	A	256	GLU	-1	-0.838	-0.904	19.931	-13.938	-13.938	0.000	0.000	0.000	0.000
103	A	257	LYS	1	0.739	0.862	14.192	19.195	19.195	0.000	0.000	0.000	0.000
104	A	258	GLU	-1	-0.775	-0.872	19.613	-13.285	-13.285	0.000	0.000	0.000	0.000
105	A	259	GLU	-1	-0.861	-0.905	14.991	-19.032	-19.032	0.000	0.000	0.000	0.000
106	A	260	LEU	-1	-0.883	-0.940	17.524	-17.089	-17.089	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:155:PRO)