FMO DATABASE

FMODB ID: 89Q9Y

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	OptH
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	-1110055.583201
FMO2-HF: Nuclear repulsion	1059014.800874
FMO2-HF: Total energy	-51040.782327
FMO2-MP2: Total energy	-51185.576575

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.
-18.169	-10.931	3.225	-4.34	-6.125	-0.001

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 : 0.017 / q_NPA : -0.004

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	-0.008	-0.007	2.497	-1.816	0.641	0.756	-1.228	-1.985	0.002
4	D	195	GLU	-1	-0.854	-0.914	2.199	-16.421	-12.217	2.460	-2.967	-3.698	-0.003
5	D	196	TYR	0	0.047	0.008	3.737	-0.358	0.219	0.009	-0.145	-0.442	0.000
6	D	197	ASN	0	-0.037	-0.020	6.114	0.303	0.303	0.000	0.000	0.000	0.000
7	D	198	GLU	-1	-0.897	-0.931	7.702	0.288	0.288	0.000	0.000	0.000	0.000
8	D	199	ILE	0	-0.006	-0.003	6.494	0.024	0.024	0.000	0.000	0.000	0.000
9	D	200	LEU	0	-0.024	-0.027	9.770	0.110	0.110	0.000	0.000	0.000	0.000
10	D	201	GLU	-1	-0.951	-0.962	12.122	0.067	0.067	0.000	0.000	0.000	0.000
11	D	202	TRP	0	0.020	0.010	13.203	-0.015	-0.015	0.000	0.000	0.000	0.000
12	D	203	VAL	0	0.000	0.007	13.538	0.027	0.027	0.000	0.000	0.000	0.000
13	D	204	ASN	0	-0.025	-0.021	16.001	0.021	0.021	0.000	0.000	0.000	0.000
14	D	205	SER	0	-0.105	-0.057	17.951	0.029	0.029	0.000	0.000	0.000	0.000
15	D	206	LEU	0	-0.036	-0.007	17.815	0.019	0.019	0.000	0.000	0.000	0.000
16	D	207	GLN	0	-0.005	-0.003	21.152	0.012	0.012	0.000	0.000	0.000	0.000
17	D	208	PRO	0	0.031	0.015	23.957	-0.016	-0.016	0.000	0.000	0.000	0.000
18	D	209	ALA	0	-0.034	-0.021	25.308	0.009	0.009	0.000	0.000	0.000	0.000
19	D	210	ARG	1	0.905	0.965	27.276	0.068	0.068	0.000	0.000	0.000	0.000
20	D	211	VAL	0	0.036	0.026	27.917	0.002	0.002	0.000	0.000	0.000	0.000
21	D	212	THR	0	-0.037	-0.032	30.765	0.005	0.005	0.000	0.000	0.000	0.000
22	D	213	ARG	1	0.902	0.942	33.830	0.071	0.071	0.000	0.000	0.000	0.000
23	D	214	TRP	0	0.157	0.062	26.920	-0.003	-0.003	0.000	0.000	0.000	0.000
24	D	215	GLY	0	-0.091	-0.047	33.063	-0.003	-0.003	0.000	0.000	0.000	0.000
25	D	216	GLY	0	-0.008	-0.004	34.648	0.002	0.002	0.000	0.000	0.000	0.000
26	D	217	MET	0	-0.031	0.004	28.567	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	218	ILE	0	-0.029	-0.017	30.394	0.007	0.007	0.000	0.000	0.000	0.000
28	D	219	SER	0	-0.004	-0.005	28.396	-0.007	-0.007	0.000	0.000	0.000	0.000
29	D	220	THR	0	-0.029	-0.003	28.123	-0.009	-0.009	0.000	0.000	0.000	0.000
30	D	221	PRO	0	-0.035	-0.003	26.627	0.011	0.011	0.000	0.000	0.000	0.000
31	D	222	ASP	-1	-0.821	-0.906	28.700	-0.121	-0.121	0.000	0.000	0.000	0.000
32	D	223	ALA	0	0.064	0.005	27.203	-0.007	-0.007	0.000	0.000	0.000	0.000
33	D	224	VAL	0	-0.006	0.002	27.257	-0.007	-0.007	0.000	0.000	0.000	0.000
34	D	225	LEU	0	0.008	-0.003	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	226	GLN	0	-0.005	-0.013	23.097	0.008	0.008	0.000	0.000	0.000	0.000
36	D	227	ALA	0	-0.007	0.005	23.783	-0.016	-0.016	0.000	0.000	0.000	0.000
37	D	228	VAL	0	-0.042	-0.023	24.681	0.000	0.000	0.000	0.000	0.000	0.000
38	D	229	ILE	0	-0.004	-0.007	22.386	0.004	0.004	0.000	0.000	0.000	0.000
39	D	230	LYS	1	0.979	0.996	17.560	0.265	0.265	0.000	0.000	0.000	0.000
40	D	231	ARG	1	0.859	0.935	20.574	0.090	0.090	0.000	0.000	0.000	0.000
41	D	232	SER	0	0.019	0.000	22.540	0.009	0.009	0.000	0.000	0.000	0.000
42	D	233	LEU	0	0.023	0.021	17.685	0.008	0.008	0.000	0.000	0.000	0.000
43	D	234	VAL	0	-0.011	-0.001	17.486	-0.003	-0.003	0.000	0.000	0.000	0.000
44	D	235	GLU	-1	-0.913	-0.965	18.777	-0.089	-0.089	0.000	0.000	0.000	0.000
45	D	236	SER	0	-0.078	-0.035	19.207	0.012	0.012	0.000	0.000	0.000	0.000
46	D	237	GLY	0	0.015	0.003	17.022	0.003	0.003	0.000	0.000	0.000	0.000
47	D	238	CYS	0	-0.081	-0.014	14.497	-0.028	-0.028	0.000	0.000	0.000	0.000
48	D	239	PRO	0	0.100	0.047	9.248	0.027	0.027	0.000	0.000	0.000	0.000
49	D	240	ALA	0	-0.015	-0.032	11.067	-0.097	-0.097	0.000	0.000	0.000	0.000
50	D	241	SER	0	-0.083	-0.044	6.378	0.338	0.338	0.000	0.000	0.000	0.000
51	D	242	ILE	0	0.093	0.059	8.387	-0.135	-0.135	0.000	0.000	0.000	0.000
52	D	243	VAL	0	-0.047	-0.023	10.775	0.136	0.136	0.000	0.000	0.000	0.000
53	D	244	ASN	0	-0.025	-0.035	13.689	0.134	0.134	0.000	0.000	0.000	0.000
54	D	245	GLU	-1	-0.794	-0.891	10.664	-0.979	-0.979	0.000	0.000	0.000	0.000
55	D	246	LEU	0	-0.032	-0.010	14.024	0.084	0.084	0.000	0.000	0.000	0.000
56	D	247	ILE	0	-0.055	-0.031	16.355	0.063	0.063	0.000	0.000	0.000	0.000
57	D	248	GLU	-1	-0.955	-0.974	16.656	-0.394	-0.394	0.000	0.000	0.000	0.000
58	D	249	ASN	0	-0.028	-0.019	15.521	0.067	0.067	0.000	0.000	0.000	0.000
59	D	250	ALA	0	-0.007	0.003	19.475	0.015	0.015	0.000	0.000	0.000	0.000
60	D	251	HIS	0	-0.049	-0.017	22.540	0.022	0.022	0.000	0.000	0.000	0.000
61	D	252	GLU	-1	-0.771	-0.903	23.789	-0.140	-0.140	0.000	0.000	0.000	0.000
62	D	253	ARG	1	0.867	0.937	24.155	0.196	0.196	0.000	0.000	0.000	0.000
63	D	254	SER	0	-0.005	-0.001	19.950	0.012	0.012	0.000	0.000	0.000	0.000
64	D	255	TRP	0	-0.039	-0.009	20.372	-0.008	-0.008	0.000	0.000	0.000	0.000
65	D	256	PRO	0	0.064	0.055	20.594	0.012	0.012	0.000	0.000	0.000	0.000
66	D	257	GLN	0	0.054	-0.008	22.510	0.017	0.017	0.000	0.000	0.000	0.000
67	D	258	GLY	0	0.045	0.040	25.107	0.010	0.010	0.000	0.000	0.000	0.000
68	D	259	LEU	0	-0.036	-0.012	23.656	0.008	0.008	0.000	0.000	0.000	0.000
69	D	260	ALA	0	0.016	0.021	26.259	0.002	0.002	0.000	0.000	0.000	0.000
70	D	261	THR	0	0.043	0.022	27.499	0.004	0.004	0.000	0.000	0.000	0.000
71	D	262	LEU	0	0.017	-0.011	31.320	0.000	0.000	0.000	0.000	0.000	0.000
72	D	263	GLU	-1	-0.918	-0.961	33.874	-0.070	-0.070	0.000	0.000	0.000	0.000
73	D	264	THR	0	0.008	0.009	29.820	0.004	0.004	0.000	0.000	0.000	0.000
74	D	265	ARG	1	0.846	0.930	28.857	0.127	0.127	0.000	0.000	0.000	0.000
75	D	266	GLN	0	-0.121	-0.073	32.084	0.003	0.003	0.000	0.000	0.000	0.000
76	D	267	MET	0	-0.033	0.005	33.011	0.005	0.005	0.000	0.000	0.000	0.000
77	D	268	ASN	0	0.017	-0.002	29.531	0.010	0.010	0.000	0.000	0.000	0.000
78	D	269	ARG	1	0.943	0.982	31.719	0.080	0.080	0.000	0.000	0.000	0.000
79	D	270	ARG	1	0.843	0.885	32.427	0.062	0.062	0.000	0.000	0.000	0.000
80	D	271	TYR	0	0.008	0.008	26.078	0.004	0.004	0.000	0.000	0.000	0.000
81	D	272	TYR	0	0.001	-0.038	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
82	D	273	GLU	-1	-0.913	-0.945	27.886	-0.082	-0.082	0.000	0.000	0.000	0.000
83	D	274	ASN	0	-0.017	-0.006	27.437	0.003	0.003	0.000	0.000	0.000	0.000
84	D	275	TYR	0	-0.033	-0.025	21.986	0.002	0.002	0.000	0.000	0.000	0.000
85	D	276	VAL	0	-0.033	-0.008	21.188	0.013	0.013	0.000	0.000	0.000	0.000
86	D	277	ALA	0	-0.008	-0.004	21.305	-0.024	-0.024	0.000	0.000	0.000	0.000
87	D	278	LYS	1	0.855	0.922	19.436	0.198	0.198	0.000	0.000	0.000	0.000
88	D	279	ARG	1	0.886	0.925	22.176	0.100	0.100	0.000	0.000	0.000	0.000
89	D	280	ILE	0	0.037	0.031	21.342	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	281	PRO	0	0.047	0.008	22.658	0.015	0.015	0.000	0.000	0.000	0.000
91	D	282	GLY	0	-0.003	0.000	25.848	0.000	0.000	0.000	0.000	0.000	0.000
92	D	283	LYS	1	0.903	0.957	26.708	0.116	0.116	0.000	0.000	0.000	0.000
93	D	284	GLN	0	0.000	0.020	28.674	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	285	ALA	0	0.020	0.006	25.058	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	286	VAL	0	-0.009	0.001	23.661	0.007	0.007	0.000	0.000	0.000	0.000
96	D	287	VAL	0	0.021	0.008	18.059	-0.010	-0.010	0.000	0.000	0.000	0.000
97	D	288	VAL	0	-0.009	-0.015	19.335	0.020	0.020	0.000	0.000	0.000	0.000
98	D	289	MET	0	0.037	0.025	12.673	-0.013	-0.013	0.000	0.000	0.000	0.000
99	D	290	ALA	0	0.082	0.026	12.855	0.050	0.050	0.000	0.000	0.000	0.000
100	D	291	CYS	0	-0.089	-0.035	11.796	0.043	0.043	0.000	0.000	0.000	0.000
101	D	292	GLU	-1	-0.816	-0.898	13.821	-0.173	-0.173	0.000	0.000	0.000	0.000
102	D	293	ASN	0	-0.032	-0.030	17.137	0.060	0.060	0.000	0.000	0.000	0.000
103	D	294	GLN	0	0.070	0.030	15.069	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	295	HIS	0	-0.095	-0.048	18.701	0.014	0.014	0.000	0.000	0.000	0.000
105	D	296	MET	0	-0.048	-0.005	21.676	0.016	0.016	0.000	0.000	0.000	0.000
106	D	297	GLY	0	0.070	0.045	21.614	0.013	0.013	0.000	0.000	0.000	0.000
107	D	298	ASP	-1	-0.913	-0.965	19.017	-0.138	-0.138	0.000	0.000	0.000	0.000
108	D	299	ASP	-1	-0.903	-0.937	19.912	-0.143	-0.143	0.000	0.000	0.000	0.000
109	D	300	MET	0	-0.084	-0.037	21.695	0.005	0.005	0.000	0.000	0.000	0.000
110	D	301	VAL	0	-0.054	-0.016	16.713	-0.010	-0.010	0.000	0.000	0.000	0.000
111	D	302	GLN	0	0.028	0.025	15.605	0.041	0.041	0.000	0.000	0.000	0.000
112	D	303	GLU	-1	-0.936	-0.960	10.113	-0.423	-0.423	0.000	0.000	0.000	0.000
113	D	304	PRO	0	0.001	-0.004	9.768	0.004	0.004	0.000	0.000	0.000	0.000
114	D	305	GLY	0	0.061	0.002	11.449	0.069	0.069	0.000	0.000	0.000	0.000
115	D	306	LEU	0	-0.052	0.003	15.192	-0.006	-0.006	0.000	0.000	0.000	0.000
116	D	307	VAL	0	-0.002	0.007	18.673	0.010	0.010	0.000	0.000	0.000	0.000
117	D	308	MET	0	0.003	0.010	21.065	0.019	0.019	0.000	0.000	0.000	0.000
118	D	309	ILE	0	0.015	0.011	24.735	0.006	0.006	0.000	0.000	0.000	0.000
119	D	310	PHE	0	0.001	-0.004	27.054	0.006	0.006	0.000	0.000	0.000	0.000
120	D	311	ALA	0	-0.011	-0.012	30.934	0.002	0.002	0.000	0.000	0.000	0.000
121	D	312	HIS	0	-0.070	-0.052	34.272	0.006	0.006	0.000	0.000	0.000	0.000
122	D	313	GLY	0	0.046	0.021	34.171	-0.003	-0.003	0.000	0.000	0.000	0.000
123	D	314	VAL	0	-0.018	0.019	28.281	0.000	0.000	0.000	0.000	0.000	0.000
124	D	315	GLU	-1	-0.927	-0.978	31.506	-0.064	-0.064	0.000	0.000	0.000	0.000
125	D	316	GLU	-1	-0.926	-0.958	30.131	-0.081	-0.081	0.000	0.000	0.000	0.000
126	D	317	ILE	0	-0.021	-0.004	28.006	0.008	0.008	0.000	0.000	0.000	0.000

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