FMO DATABASE

FMODB ID: N6RMQ

Calculation Name: 2GWF-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GWF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4P4

Base Structure: X-ray

Registration Date: 2025-10-12

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	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1279506.065401
FMO2-HF: Nuclear repulsion	1224685.464496
FMO2-HF: Total energy	-54820.600906
FMO2-MP2: Total energy	-54978.885785

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:180:SER)

Summations of interaction energy for fragment #1(A:180:SER)

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.
-128.571	-128.614	11.805	-6.823	-4.938	-0.075

Interaction energy analysis for fragmet #1(A:180:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.866

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	182	ALA	0	-0.032	-0.008	3.533	8.310	9.923	0.001	-0.669	-0.945	-0.002
4	A	183	ILE	0	0.013	0.014	5.055	-2.279	-2.111	-0.001	-0.008	-0.158	0.000
114	A	293	GLU	-1	-0.806	-0.877	1.713	-93.236	-95.122	11.806	-6.120	-3.800	-0.073
116	A	295	LEU	0	-0.042	-0.015	4.335	-6.337	-6.275	-0.001	-0.026	-0.035	0.000
5	A	184	THR	0	0.008	-0.015	7.784	3.081	3.081	0.000	0.000	0.000	0.000
6	A	185	ALA	0	0.079	0.025	10.764	0.557	0.557	0.000	0.000	0.000	0.000
7	A	186	LYS	1	0.972	0.987	13.974	18.843	18.843	0.000	0.000	0.000	0.000
8	A	187	GLU	-1	-0.831	-0.872	9.126	-29.829	-29.829	0.000	0.000	0.000	0.000
9	A	188	LEU	0	0.019	0.012	12.673	0.533	0.533	0.000	0.000	0.000	0.000
10	A	189	TYR	0	0.016	0.005	13.843	0.995	0.995	0.000	0.000	0.000	0.000
11	A	190	THR	0	-0.031	-0.033	15.121	0.980	0.980	0.000	0.000	0.000	0.000
12	A	191	MET	0	-0.028	-0.022	12.215	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	192	MET	0	-0.058	-0.010	16.089	0.480	0.480	0.000	0.000	0.000	0.000
14	A	193	THR	0	-0.020	0.004	19.083	1.034	1.034	0.000	0.000	0.000	0.000
15	A	194	ASP	-1	-0.935	-0.952	18.370	-14.453	-14.453	0.000	0.000	0.000	0.000
16	A	195	LYS	1	0.920	0.956	18.678	11.470	11.470	0.000	0.000	0.000	0.000
17	A	196	ASN	0	-0.054	-0.042	18.964	0.866	0.866	0.000	0.000	0.000	0.000
18	A	197	ILE	0	-0.011	-0.002	13.040	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	198	SER	0	-0.010	0.010	16.108	0.082	0.082	0.000	0.000	0.000	0.000
20	A	199	LEU	0	0.016	-0.010	12.894	-1.244	-1.244	0.000	0.000	0.000	0.000
21	A	200	ILE	0	-0.005	0.006	14.633	1.220	1.220	0.000	0.000	0.000	0.000
22	A	201	ILE	0	0.043	0.027	14.460	-1.619	-1.619	0.000	0.000	0.000	0.000
23	A	202	MET	0	-0.048	-0.021	15.356	1.029	1.029	0.000	0.000	0.000	0.000
24	A	203	ASP	-1	-0.785	-0.870	16.369	-16.479	-16.479	0.000	0.000	0.000	0.000
25	A	204	ALA	0	-0.007	-0.017	17.967	0.663	0.663	0.000	0.000	0.000	0.000
26	A	205	ARG	1	0.746	0.848	19.785	14.075	14.075	0.000	0.000	0.000	0.000
27	A	206	ARG	1	0.831	0.921	22.381	12.465	12.465	0.000	0.000	0.000	0.000
28	A	207	MET	0	-0.017	-0.022	26.025	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	208	GLN	0	-0.002	-0.006	28.126	0.051	0.051	0.000	0.000	0.000	0.000
30	A	209	ASP	-1	-0.763	-0.884	25.625	-12.207	-12.207	0.000	0.000	0.000	0.000
31	A	210	TYR	0	-0.075	-0.048	22.907	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	211	GLN	0	-0.027	-0.023	26.159	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	212	ASP	-1	-0.918	-0.942	29.498	-10.013	-10.013	0.000	0.000	0.000	0.000
34	A	213	SER	0	-0.027	-0.009	26.868	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	214	CYS	0	0.009	0.031	23.296	-0.421	-0.421	0.000	0.000	0.000	0.000
36	A	215	ILE	0	0.045	0.029	17.790	0.224	0.224	0.000	0.000	0.000	0.000
37	A	216	LEU	0	-0.002	0.016	22.019	0.157	0.157	0.000	0.000	0.000	0.000
38	A	217	HIS	0	-0.029	-0.030	21.870	-0.538	-0.538	0.000	0.000	0.000	0.000
39	A	218	SER	0	-0.047	-0.017	19.675	-0.492	-0.492	0.000	0.000	0.000	0.000
40	A	219	LEU	0	-0.004	0.009	19.486	0.722	0.722	0.000	0.000	0.000	0.000
41	A	220	SER	0	0.026	0.023	20.469	-0.612	-0.612	0.000	0.000	0.000	0.000
42	A	221	VAL	0	-0.061	-0.052	18.851	0.244	0.244	0.000	0.000	0.000	0.000
43	A	222	PRO	0	0.025	0.021	20.721	-0.608	-0.608	0.000	0.000	0.000	0.000
44	A	223	GLU	-1	-0.853	-0.926	22.494	-13.294	-13.294	0.000	0.000	0.000	0.000
45	A	224	GLU	-1	-0.824	-0.923	23.464	-11.822	-11.822	0.000	0.000	0.000	0.000
46	A	225	ALA	0	-0.074	-0.033	24.010	0.447	0.447	0.000	0.000	0.000	0.000
47	A	226	ILE	0	-0.036	-0.016	18.596	-0.424	-0.424	0.000	0.000	0.000	0.000
48	A	227	SER	0	-0.005	0.001	21.564	0.542	0.542	0.000	0.000	0.000	0.000
49	A	228	PRO	0	0.015	-0.015	19.461	-0.489	-0.489	0.000	0.000	0.000	0.000
50	A	229	GLY	0	0.000	0.006	19.032	0.613	0.613	0.000	0.000	0.000	0.000
51	A	230	VAL	0	-0.040	0.011	19.998	0.435	0.435	0.000	0.000	0.000	0.000
52	A	231	THR	0	0.079	0.027	19.244	-0.777	-0.777	0.000	0.000	0.000	0.000
53	A	232	ALA	0	0.062	0.022	17.812	0.243	0.243	0.000	0.000	0.000	0.000
54	A	233	SER	0	-0.013	-0.017	19.608	0.192	0.192	0.000	0.000	0.000	0.000
55	A	234	TRP	0	0.029	0.017	23.097	0.509	0.509	0.000	0.000	0.000	0.000
56	A	235	ILE	0	0.052	0.036	18.654	0.394	0.394	0.000	0.000	0.000	0.000
57	A	236	GLU	-1	-0.875	-0.944	22.822	-12.040	-12.040	0.000	0.000	0.000	0.000
58	A	237	ALA	0	-0.040	-0.031	24.449	0.415	0.415	0.000	0.000	0.000	0.000
59	A	238	HIS	1	0.820	0.900	25.858	11.869	11.869	0.000	0.000	0.000	0.000
60	A	239	LEU	0	-0.006	0.024	22.520	0.053	0.053	0.000	0.000	0.000	0.000
61	A	240	PRO	0	0.052	0.024	27.119	0.366	0.366	0.000	0.000	0.000	0.000
62	A	241	ASP	-1	-0.818	-0.921	28.497	-10.053	-10.053	0.000	0.000	0.000	0.000
63	A	242	ASP	-1	-0.868	-0.930	28.762	-10.369	-10.369	0.000	0.000	0.000	0.000
64	A	243	SER	0	-0.015	-0.021	24.875	-0.519	-0.519	0.000	0.000	0.000	0.000
65	A	244	LYS	1	0.841	0.927	24.102	9.701	9.701	0.000	0.000	0.000	0.000
66	A	245	ASP	-1	-0.844	-0.905	24.791	-11.792	-11.792	0.000	0.000	0.000	0.000
67	A	246	THR	0	0.012	0.003	20.736	-0.346	-0.346	0.000	0.000	0.000	0.000
68	A	247	TRP	0	0.010	-0.001	17.298	-0.842	-0.842	0.000	0.000	0.000	0.000
69	A	248	LYS	1	0.830	0.922	20.154	10.981	10.981	0.000	0.000	0.000	0.000
70	A	249	LYS	1	0.809	0.896	21.167	11.534	11.534	0.000	0.000	0.000	0.000
71	A	250	ARG	1	0.877	0.938	16.121	15.377	15.377	0.000	0.000	0.000	0.000
72	A	251	GLY	0	0.020	0.010	15.608	-1.042	-1.042	0.000	0.000	0.000	0.000
73	A	252	ASN	0	-0.049	-0.030	16.915	-0.239	-0.239	0.000	0.000	0.000	0.000
74	A	253	VAL	0	-0.026	-0.005	14.509	0.451	0.451	0.000	0.000	0.000	0.000
75	A	254	GLU	-1	-0.836	-0.900	11.317	-22.408	-22.408	0.000	0.000	0.000	0.000
76	A	255	TYR	0	0.036	0.013	6.671	-2.828	-2.828	0.000	0.000	0.000	0.000
77	A	256	VAL	0	0.008	0.003	10.196	2.074	2.074	0.000	0.000	0.000	0.000
78	A	257	VAL	0	0.007	0.004	9.834	-3.041	-3.041	0.000	0.000	0.000	0.000
79	A	258	LEU	0	-0.032	-0.018	10.748	2.097	2.097	0.000	0.000	0.000	0.000
80	A	259	LEU	0	0.035	0.016	12.594	-1.682	-1.682	0.000	0.000	0.000	0.000
81	A	260	ASP	-1	-0.729	-0.849	15.261	-18.530	-18.530	0.000	0.000	0.000	0.000
82	A	261	TRP	0	0.025	-0.014	18.017	-0.219	-0.219	0.000	0.000	0.000	0.000
83	A	262	PHE	0	-0.050	-0.018	17.682	0.287	0.287	0.000	0.000	0.000	0.000
84	A	263	SER	0	-0.087	-0.052	13.686	-0.561	-0.561	0.000	0.000	0.000	0.000
85	A	264	SER	0	0.028	0.009	10.059	-0.722	-0.722	0.000	0.000	0.000	0.000
86	A	265	ALA	0	-0.010	-0.020	5.593	0.384	0.384	0.000	0.000	0.000	0.000
87	A	266	LYS	1	0.928	0.966	7.574	27.066	27.066	0.000	0.000	0.000	0.000
88	A	267	ASP	-1	-0.782	-0.875	9.082	-22.607	-22.607	0.000	0.000	0.000	0.000
89	A	268	LEU	0	-0.023	-0.004	9.492	1.792	1.792	0.000	0.000	0.000	0.000
90	A	269	GLN	0	-0.002	-0.016	12.023	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	270	ILE	0	-0.015	-0.027	14.597	0.021	0.021	0.000	0.000	0.000	0.000
92	A	271	GLY	0	0.021	0.010	17.279	0.669	0.669	0.000	0.000	0.000	0.000
93	A	272	THR	0	-0.008	0.014	14.737	1.000	1.000	0.000	0.000	0.000	0.000
94	A	273	THR	0	0.063	0.038	16.970	-0.648	-0.648	0.000	0.000	0.000	0.000
95	A	274	LEU	0	0.085	0.031	13.151	-0.415	-0.415	0.000	0.000	0.000	0.000
96	A	275	ARG	1	0.776	0.897	11.537	22.726	22.726	0.000	0.000	0.000	0.000
97	A	276	SER	0	-0.036	-0.025	13.491	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	277	LEU	0	0.013	0.017	14.484	0.210	0.210	0.000	0.000	0.000	0.000
99	A	278	LYS	1	0.867	0.914	5.068	43.515	43.515	0.000	0.000	0.000	0.000
100	A	279	ASP	-1	-0.840	-0.928	11.272	-24.514	-24.514	0.000	0.000	0.000	0.000
101	A	280	ALA	0	-0.001	-0.003	12.911	0.607	0.607	0.000	0.000	0.000	0.000
102	A	281	LEU	0	-0.072	-0.034	12.334	0.846	0.846	0.000	0.000	0.000	0.000
103	A	282	PHE	0	-0.040	-0.028	6.369	-0.660	-0.660	0.000	0.000	0.000	0.000
104	A	283	LYS	1	0.851	0.958	10.719	20.534	20.534	0.000	0.000	0.000	0.000
105	A	284	TRP	0	0.010	0.005	12.945	0.657	0.657	0.000	0.000	0.000	0.000
106	A	285	GLU	-1	-0.885	-0.936	16.517	-14.426	-14.426	0.000	0.000	0.000	0.000
107	A	286	SER	0	0.027	-0.018	17.122	0.499	0.499	0.000	0.000	0.000	0.000
108	A	287	LYS	1	0.904	0.958	19.204	11.884	11.884	0.000	0.000	0.000	0.000
109	A	288	THR	0	-0.039	-0.009	17.687	0.485	0.485	0.000	0.000	0.000	0.000
110	A	289	VAL	0	0.037	0.034	14.259	-0.476	-0.476	0.000	0.000	0.000	0.000
111	A	290	LEU	0	0.017	0.000	10.527	0.690	0.690	0.000	0.000	0.000	0.000
112	A	291	ARG	1	0.818	0.907	12.204	18.194	18.194	0.000	0.000	0.000	0.000
113	A	292	ASN	0	-0.045	-0.026	6.854	-2.701	-2.701	0.000	0.000	0.000	0.000
115	A	294	PRO	0	-0.041	-0.017	5.980	-1.007	-1.007	0.000	0.000	0.000	0.000
117	A	296	VAL	0	-0.011	-0.014	7.114	4.521	4.521	0.000	0.000	0.000	0.000
118	A	297	LEU	0	0.020	0.009	8.634	-2.605	-2.605	0.000	0.000	0.000	0.000
119	A	298	GLU	-1	-0.986	-0.999	9.770	-28.182	-28.182	0.000	0.000	0.000	0.000
120	A	299	GLY	0	0.021	0.006	11.529	1.611	1.611	0.000	0.000	0.000	0.000
121	A	300	GLY	0	-0.008	0.009	14.321	1.404	1.404	0.000	0.000	0.000	0.000
122	A	301	TYR	0	-0.005	-0.032	16.105	0.028	0.028	0.000	0.000	0.000	0.000
123	A	302	GLU	-1	-0.912	-0.956	19.406	-13.880	-13.880	0.000	0.000	0.000	0.000
124	A	303	ASN	0	-0.030	-0.028	15.135	1.445	1.445	0.000	0.000	0.000	0.000
125	A	304	TRP	0	-0.010	-0.010	16.235	-0.269	-0.269	0.000	0.000	0.000	0.000
126	A	305	LEU	0	0.007	0.000	19.381	0.515	0.515	0.000	0.000	0.000	0.000
127	A	306	LEU	0	-0.029	-0.005	22.126	0.642	0.642	0.000	0.000	0.000	0.000
128	A	307	CYS	0	-0.103	-0.035	19.304	0.186	0.186	0.000	0.000	0.000	0.000
129	A	308	TYR	0	-0.033	-0.030	17.431	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	309	PRO	0	0.065	0.041	22.352	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	310	GLN	0	-0.001	-0.010	25.370	0.235	0.235	0.000	0.000	0.000	0.000
132	A	311	TYR	0	-0.062	-0.034	20.557	0.018	0.018	0.000	0.000	0.000	0.000
133	A	312	THR	0	-0.002	-0.019	22.969	-0.867	-0.867	0.000	0.000	0.000	0.000
134	A	313	THR	0	-0.020	-0.012	25.260	0.211	0.211	0.000	0.000	0.000	0.000
135	A	314	ASN	0	-0.052	-0.019	28.322	0.302	0.302	0.000	0.000	0.000	0.000
136	A	315	ALA	-1	-0.922	-0.947	29.797	-9.697	-9.697	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:SER)