FMO DATABASE

FMODB ID: NNLNQ

Calculation Name: 2GWF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GWF

Chain ID: D

ChEMBL ID:

UniProt ID: Q9H4P4

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1111491.401766
FMO2-HF: Nuclear repulsion	1060450.207174
FMO2-HF: Total energy	-51041.194592
FMO2-MP2: Total energy	-51186.023323

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(D:192:SER)

Summations of interaction energy for fragment #1(D:192: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.
-20.282	-11.86	3.822	-5.162	-7.082	0.009

Interaction energy analysis for fragmet #1(D:192:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.026

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	D	194	ILE	0	-0.010	-0.009	2.655	-3.141	0.237	1.218	-1.961	-2.636	0.009
4	D	195	GLU	-1	-0.834	-0.880	2.215	-17.431	-13.064	2.585	-3.019	-3.932	0.000
5	D	196	TYR	0	0.040	0.005	3.719	-0.030	0.647	0.019	-0.182	-0.514	0.000
6	D	197	ASN	0	-0.028	-0.017	6.450	0.169	0.169	0.000	0.000	0.000	0.000
7	D	198	GLU	-1	-0.891	-0.931	7.460	0.226	0.226	0.000	0.000	0.000	0.000
8	D	199	ILE	0	-0.006	-0.004	6.821	0.028	0.028	0.000	0.000	0.000	0.000
9	D	200	LEU	0	-0.023	-0.021	10.034	0.149	0.149	0.000	0.000	0.000	0.000
10	D	201	GLU	-1	-0.958	-0.969	11.986	0.044	0.044	0.000	0.000	0.000	0.000
11	D	202	TRP	0	0.032	0.016	12.922	-0.008	-0.008	0.000	0.000	0.000	0.000
12	D	203	VAL	0	0.005	-0.004	13.839	0.047	0.047	0.000	0.000	0.000	0.000
13	D	204	ASN	0	-0.024	-0.020	16.100	0.035	0.035	0.000	0.000	0.000	0.000
14	D	205	SER	0	-0.095	-0.037	17.698	0.050	0.050	0.000	0.000	0.000	0.000
15	D	206	LEU	0	-0.034	-0.005	17.931	0.033	0.033	0.000	0.000	0.000	0.000
16	D	207	GLN	0	-0.017	-0.011	21.006	0.011	0.011	0.000	0.000	0.000	0.000
17	D	208	PRO	0	0.035	0.018	24.142	-0.019	-0.019	0.000	0.000	0.000	0.000
18	D	209	ALA	0	-0.032	-0.016	25.580	0.019	0.019	0.000	0.000	0.000	0.000
19	D	210	ARG	1	0.833	0.902	27.522	0.117	0.117	0.000	0.000	0.000	0.000
20	D	211	VAL	0	0.029	0.024	28.181	0.007	0.007	0.000	0.000	0.000	0.000
21	D	212	THR	0	-0.042	-0.031	31.006	0.005	0.005	0.000	0.000	0.000	0.000
22	D	213	ARG	1	0.872	0.925	34.040	0.107	0.107	0.000	0.000	0.000	0.000
23	D	214	TRP	0	0.148	0.057	27.153	0.000	0.000	0.000	0.000	0.000	0.000
24	D	215	GLY	0	-0.082	-0.041	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
25	D	216	GLY	0	-0.016	-0.009	34.829	0.005	0.005	0.000	0.000	0.000	0.000
26	D	217	MET	0	-0.022	0.007	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	218	ILE	0	-0.034	-0.019	30.409	0.010	0.010	0.000	0.000	0.000	0.000
28	D	219	SER	0	-0.009	-0.024	28.461	-0.007	-0.007	0.000	0.000	0.000	0.000
29	D	220	THR	0	-0.033	-0.012	28.155	-0.009	-0.009	0.000	0.000	0.000	0.000
30	D	221	PRO	0	-0.034	0.003	26.548	0.015	0.015	0.000	0.000	0.000	0.000
31	D	222	ASP	-1	-0.807	-0.909	28.619	-0.127	-0.127	0.000	0.000	0.000	0.000
32	D	223	ALA	0	0.060	0.005	27.296	-0.009	-0.009	0.000	0.000	0.000	0.000
33	D	224	VAL	0	-0.005	0.001	27.312	-0.006	-0.006	0.000	0.000	0.000	0.000
34	D	225	LEU	0	0.003	0.001	28.598	-0.003	-0.003	0.000	0.000	0.000	0.000
35	D	226	GLN	0	0.002	-0.006	22.999	0.007	0.007	0.000	0.000	0.000	0.000
36	D	227	ALA	0	-0.006	0.005	23.795	-0.017	-0.017	0.000	0.000	0.000	0.000
37	D	228	VAL	0	-0.028	-0.017	24.635	0.000	0.000	0.000	0.000	0.000	0.000
38	D	229	ILE	0	-0.002	-0.008	22.372	0.001	0.001	0.000	0.000	0.000	0.000
39	D	230	LYS	1	0.943	0.976	17.449	0.258	0.258	0.000	0.000	0.000	0.000
40	D	231	ARG	1	0.809	0.891	20.477	0.085	0.085	0.000	0.000	0.000	0.000
41	D	232	SER	0	0.016	0.003	22.383	0.010	0.010	0.000	0.000	0.000	0.000
42	D	233	LEU	0	0.035	0.030	17.640	0.004	0.004	0.000	0.000	0.000	0.000
43	D	234	VAL	0	-0.001	0.007	17.187	-0.008	-0.008	0.000	0.000	0.000	0.000
44	D	235	GLU	-1	-0.857	-0.918	18.601	-0.094	-0.094	0.000	0.000	0.000	0.000
45	D	236	SER	0	-0.077	-0.042	18.968	0.008	0.008	0.000	0.000	0.000	0.000
46	D	237	GLY	0	0.011	0.000	16.745	-0.004	-0.004	0.000	0.000	0.000	0.000
47	D	238	CYS	0	-0.091	-0.020	14.325	-0.037	-0.037	0.000	0.000	0.000	0.000
48	D	239	PRO	0	0.096	0.046	8.980	0.046	0.046	0.000	0.000	0.000	0.000
49	D	240	ALA	0	-0.014	-0.031	10.874	-0.094	-0.094	0.000	0.000	0.000	0.000
50	D	241	SER	0	-0.097	-0.069	6.161	0.409	0.409	0.000	0.000	0.000	0.000
51	D	242	ILE	0	0.070	0.045	8.380	-0.103	-0.103	0.000	0.000	0.000	0.000
52	D	243	VAL	0	-0.036	-0.017	10.815	0.145	0.145	0.000	0.000	0.000	0.000
53	D	244	ASN	0	-0.021	-0.026	13.737	0.125	0.125	0.000	0.000	0.000	0.000
54	D	245	GLU	-1	-0.773	-0.884	11.433	-0.742	-0.742	0.000	0.000	0.000	0.000
55	D	246	LEU	0	-0.023	-0.006	14.025	0.067	0.067	0.000	0.000	0.000	0.000
56	D	247	ILE	0	-0.058	-0.031	16.344	0.064	0.064	0.000	0.000	0.000	0.000
57	D	248	GLU	-1	-0.944	-0.970	16.944	-0.326	-0.326	0.000	0.000	0.000	0.000
58	D	249	ASN	0	-0.032	-0.015	15.578	0.083	0.083	0.000	0.000	0.000	0.000
59	D	250	ALA	0	-0.017	0.004	19.498	0.003	0.003	0.000	0.000	0.000	0.000
60	D	251	HIS	0	-0.048	-0.021	22.559	0.024	0.024	0.000	0.000	0.000	0.000
61	D	252	GLU	-1	-0.751	-0.867	23.817	-0.178	-0.178	0.000	0.000	0.000	0.000
62	D	253	ARG	1	0.841	0.931	23.831	0.204	0.204	0.000	0.000	0.000	0.000
63	D	254	SER	0	-0.004	0.000	19.948	0.018	0.018	0.000	0.000	0.000	0.000
64	D	255	TRP	0	-0.045	-0.016	20.446	-0.017	-0.017	0.000	0.000	0.000	0.000
65	D	256	PRO	0	0.064	0.055	20.683	0.022	0.022	0.000	0.000	0.000	0.000
66	D	257	GLN	0	0.050	-0.010	22.614	0.031	0.031	0.000	0.000	0.000	0.000
67	D	258	GLY	0	0.053	0.046	25.115	0.019	0.019	0.000	0.000	0.000	0.000
68	D	259	LEU	0	-0.032	-0.012	23.824	0.013	0.013	0.000	0.000	0.000	0.000
69	D	260	ALA	0	0.021	0.031	26.416	0.009	0.009	0.000	0.000	0.000	0.000
70	D	261	THR	0	0.061	0.032	27.642	0.007	0.007	0.000	0.000	0.000	0.000
71	D	262	LEU	0	0.023	-0.004	31.458	-0.004	-0.004	0.000	0.000	0.000	0.000
72	D	263	GLU	-1	-0.922	-0.961	34.020	-0.112	-0.112	0.000	0.000	0.000	0.000
73	D	264	THR	0	0.006	-0.001	29.944	0.004	0.004	0.000	0.000	0.000	0.000
74	D	265	ARG	1	0.807	0.893	28.958	0.176	0.176	0.000	0.000	0.000	0.000
75	D	266	GLN	0	-0.115	-0.072	32.303	0.001	0.001	0.000	0.000	0.000	0.000
76	D	267	MET	0	-0.038	0.001	33.432	0.007	0.007	0.000	0.000	0.000	0.000
77	D	268	ASN	0	0.014	-0.004	29.416	0.012	0.012	0.000	0.000	0.000	0.000
78	D	269	ARG	1	0.942	0.979	31.880	0.124	0.124	0.000	0.000	0.000	0.000
79	D	270	ARG	1	0.841	0.882	32.689	0.118	0.118	0.000	0.000	0.000	0.000
80	D	271	TYR	0	0.004	0.002	26.009	0.005	0.005	0.000	0.000	0.000	0.000
81	D	272	TYR	0	0.013	-0.027	27.492	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	273	GLU	-1	-0.900	-0.933	28.184	-0.150	-0.150	0.000	0.000	0.000	0.000
83	D	274	ASN	0	-0.031	-0.011	27.534	0.007	0.007	0.000	0.000	0.000	0.000
84	D	275	TYR	0	-0.019	-0.012	22.404	0.000	0.000	0.000	0.000	0.000	0.000
85	D	276	VAL	0	-0.035	-0.007	21.448	0.025	0.025	0.000	0.000	0.000	0.000
86	D	277	ALA	0	-0.005	-0.003	21.629	-0.034	-0.034	0.000	0.000	0.000	0.000
87	D	278	LYS	1	0.831	0.904	19.548	0.368	0.368	0.000	0.000	0.000	0.000
88	D	279	ARG	1	0.807	0.872	22.411	0.151	0.151	0.000	0.000	0.000	0.000
89	D	280	ILE	0	0.038	0.031	21.425	-0.007	-0.007	0.000	0.000	0.000	0.000
90	D	281	PRO	0	0.037	0.002	22.592	0.020	0.020	0.000	0.000	0.000	0.000
91	D	282	GLY	0	-0.010	-0.004	25.665	0.004	0.004	0.000	0.000	0.000	0.000
92	D	283	LYS	1	0.862	0.934	26.425	0.145	0.145	0.000	0.000	0.000	0.000
93	D	284	GLN	0	0.007	0.015	28.590	-0.006	-0.006	0.000	0.000	0.000	0.000
94	D	285	ALA	0	0.017	0.001	25.173	0.000	0.000	0.000	0.000	0.000	0.000
95	D	286	VAL	0	-0.009	0.000	23.792	0.008	0.008	0.000	0.000	0.000	0.000
96	D	287	VAL	0	0.018	0.007	18.217	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	288	VAL	0	-0.013	-0.013	19.684	0.018	0.018	0.000	0.000	0.000	0.000
98	D	289	MET	0	0.041	0.025	13.090	-0.007	-0.007	0.000	0.000	0.000	0.000
99	D	290	ALA	0	0.091	0.033	13.012	0.061	0.061	0.000	0.000	0.000	0.000
100	D	291	CYS	0	-0.067	-0.030	11.956	0.034	0.034	0.000	0.000	0.000	0.000
101	D	292	GLU	-1	-0.834	-0.898	13.949	-0.353	-0.353	0.000	0.000	0.000	0.000
102	D	293	ASN	0	-0.024	-0.032	17.250	0.110	0.110	0.000	0.000	0.000	0.000
103	D	294	GLN	0	0.054	0.024	14.326	0.061	0.061	0.000	0.000	0.000	0.000
104	D	295	HIS	0	-0.087	-0.039	18.532	0.010	0.010	0.000	0.000	0.000	0.000
105	D	296	MET	0	-0.044	0.002	21.582	0.033	0.033	0.000	0.000	0.000	0.000
106	D	297	GLY	0	0.061	0.042	21.451	0.031	0.031	0.000	0.000	0.000	0.000
107	D	298	ASP	-1	-0.901	-0.960	18.794	-0.328	-0.328	0.000	0.000	0.000	0.000
108	D	299	ASP	-1	-0.924	-0.952	19.772	-0.263	-0.263	0.000	0.000	0.000	0.000
109	D	300	MET	0	-0.078	-0.031	21.608	0.027	0.027	0.000	0.000	0.000	0.000
110	D	301	VAL	0	-0.054	-0.025	16.797	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	302	GLN	0	0.019	0.018	15.768	0.035	0.035	0.000	0.000	0.000	0.000
112	D	303	GLU	-1	-0.919	-0.952	10.194	-0.868	-0.868	0.000	0.000	0.000	0.000
113	D	304	PRO	0	-0.010	-0.013	9.901	0.052	0.052	0.000	0.000	0.000	0.000
114	D	305	GLY	0	0.063	0.003	11.645	0.043	0.043	0.000	0.000	0.000	0.000
115	D	306	LEU	0	-0.044	0.005	15.391	0.019	0.019	0.000	0.000	0.000	0.000
116	D	307	VAL	0	-0.005	0.007	18.824	0.006	0.006	0.000	0.000	0.000	0.000
117	D	308	MET	0	0.003	0.008	21.164	0.027	0.027	0.000	0.000	0.000	0.000
118	D	309	ILE	0	0.021	0.009	24.857	0.007	0.007	0.000	0.000	0.000	0.000
119	D	310	PHE	0	0.003	0.000	27.196	0.007	0.007	0.000	0.000	0.000	0.000
120	D	311	ALA	0	-0.016	-0.014	31.035	0.005	0.005	0.000	0.000	0.000	0.000
121	D	312	HIS	0	-0.039	-0.031	34.372	0.009	0.009	0.000	0.000	0.000	0.000
122	D	313	GLY	0	0.042	0.023	34.318	-0.004	-0.004	0.000	0.000	0.000	0.000
123	D	314	VAL	0	-0.006	0.019	28.466	-0.003	-0.003	0.000	0.000	0.000	0.000
124	D	315	GLU	-1	-0.843	-0.914	31.694	-0.103	-0.103	0.000	0.000	0.000	0.000
125	D	316	GLU	-1	-0.822	-0.890	29.987	-0.136	-0.136	0.000	0.000	0.000	0.000
126	D	317	ILE	0	-0.031	-0.004	28.451	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:192:SER)