FMO DATABASE

FMODB ID: YYJ32

Calculation Name: 2GUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P54332

Base Structure: X-ray

Registration Date: 2023-06-19

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1219991.684339
FMO2-HF: Nuclear repulsion	1165254.604039
FMO2-HF: Total energy	-54737.0803
FMO2-MP2: Total energy	-54895.734461

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(A:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-9.556	-6.437	0.063	-1.306	-1.874	0.005

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	A	7	ASN	0	-0.076	-0.023	3.138	-3.246	-0.518	0.064	-1.200	-1.591	0.005
4	A	8	THR	0	0.060	0.018	4.381	-0.476	-0.191	-0.001	-0.033	-0.251	0.000
5	A	9	ILE	0	0.020	-0.002	5.450	0.618	0.618	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.044	-0.028	9.206	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.058	0.027	11.857	0.088	0.088	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.970	0.985	15.607	0.264	0.264	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.900	-0.983	18.713	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.032	0.020	20.690	0.015	0.015	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.820	0.929	21.654	0.154	0.154	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.022	0.030	21.917	0.003	0.003	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.051	-0.043	23.576	0.005	0.005	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.027	0.002	26.041	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.935	-0.970	28.043	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.038	0.029	29.567	0.006	0.006	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-1.007	-0.995	31.099	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.879	-0.934	28.077	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.034	-0.012	26.496	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.025	-0.018	24.487	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.134	-0.055	24.854	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.041	0.019	18.681	0.003	0.003	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.833	0.929	20.645	0.205	0.205	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.014	0.002	15.540	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.060	0.012	13.035	0.009	0.009	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.918	-0.973	8.287	-1.665	-1.665	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.019	-0.011	9.367	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.015	-0.023	3.915	-1.555	-1.449	0.000	-0.073	-0.032	0.000
29	A	33	VAL	0	-0.005	0.014	6.542	0.215	0.215	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.889	-0.944	6.714	0.798	0.798	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.933	0.966	6.888	-2.006	-2.006	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.020	-0.025	8.764	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.904	0.954	11.526	-0.312	-0.312	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.018	-0.012	14.109	0.073	0.073	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.863	-0.943	13.727	0.328	0.328	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.055	-0.025	12.781	0.124	0.124	0.000	0.000	0.000	0.000
37	A	41	ASN	0	-0.020	-0.006	10.733	0.270	0.270	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.025	0.014	10.876	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	43	MET	0	0.066	0.058	8.123	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.010	-0.024	11.464	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.871	0.950	13.178	-0.496	-0.496	0.000	0.000	0.000	0.000
42	A	46	ARG	0	0.116	0.158	14.891	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	47	MET	0	0.058	0.038	12.075	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.079	-0.056	16.782	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.034	-0.006	19.411	0.029	0.029	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.004	0.023	20.439	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	LYN	0	-0.044	-0.041	13.934	0.054	0.054	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.005	0.027	17.605	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.028	-0.001	18.671	0.016	0.016	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.031	-0.023	16.419	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.031	-0.001	12.816	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.014	0.042	12.687	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.060	-0.001	10.288	0.102	0.102	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.047	-0.004	9.149	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.002	-0.020	9.142	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.017	0.010	10.316	0.101	0.101	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.042	0.019	12.804	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.027	0.061	15.608	0.032	0.032	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.003	-0.013	18.857	0.021	0.021	0.000	0.000	0.000	0.000
60	A	64	TYR	0	0.007	0.004	22.258	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.899	0.962	24.927	0.134	0.134	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.086	0.030	26.731	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.047	-0.005	29.227	0.011	0.011	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.116	0.032	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.928	0.965	34.075	0.081	0.081	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.079	0.042	25.476	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.075	0.059	30.044	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.019	-0.010	31.241	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.033	-0.016	30.364	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	MET	0	0.016	-0.005	26.014	0.006	0.006	0.000	0.000	0.000	0.000
71	A	75	MET	0	0.014	0.017	30.043	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.848	-0.963	32.641	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.011	-0.009	29.467	0.010	0.010	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.091	0.050	29.294	0.004	0.004	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.759	0.918	30.685	0.073	0.073	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.803	0.919	32.438	0.065	0.065	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.010	-0.007	30.775	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.079	-0.054	28.465	0.006	0.006	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.785	-0.848	23.676	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.072	-0.028	25.509	0.009	0.009	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.047	0.029	21.128	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.033	-0.031	21.987	0.007	0.007	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.009	0.021	21.516	0.002	0.002	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.003	-0.004	17.060	0.008	0.008	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.020	-0.002	19.360	0.009	0.009	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.002	0.003	18.187	0.004	0.004	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.029	-0.007	20.116	0.031	0.031	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.020	-0.016	13.846	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.917	-0.941	13.974	-0.459	-0.459	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.823	-0.902	13.442	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.042	-0.047	14.936	0.039	0.039	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.052	-0.010	14.354	0.047	0.047	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.021	0.010	16.397	0.029	0.029	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.036	-0.006	17.856	0.022	0.022	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.779	0.872	17.947	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.022	-0.005	21.462	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.034	-0.007	20.872	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.857	-0.920	19.659	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.889	0.970	20.056	0.060	0.060	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.021	0.010	14.875	0.019	0.019	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.059	-0.029	18.254	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.013	-0.011	13.466	0.007	0.007	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.045	-0.031	17.289	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.806	-0.930	18.256	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.001	0.026	17.036	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.030	-0.005	17.792	0.006	0.006	0.000	0.000	0.000	0.000
107	A	111	PHE	0	-0.027	-0.016	18.245	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.869	-0.927	20.161	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.006	-0.058	22.543	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.000	0.012	25.935	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.891	0.964	18.189	0.270	0.270	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.004	-0.013	23.042	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	117	ALA	0	-0.037	-0.021	25.212	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.025	-0.053	26.416	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.056	0.010	23.783	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.992	-0.987	27.281	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.081	-0.047	30.981	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.925	-0.965	30.836	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.005	0.002	30.439	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.994	-0.980	29.268	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.000	-0.003	26.539	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.064	-0.032	21.651	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.967	-0.980	19.385	-0.381	-0.381	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.942	-0.976	21.027	-0.240	-0.240	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.966	-1.002	14.157	-0.630	-0.630	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.021	0.000	17.326	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.020	-0.025	14.444	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.030	-0.030	13.387	0.054	0.054	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.010	-0.040	13.677	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.040	0.030	10.226	0.023	0.023	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.847	-0.934	14.865	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	136	ASH	0	-0.158	-0.178	15.704	0.048	0.048	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.043	-0.027	13.126	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.822	-0.905	15.584	0.051	0.051	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.041	-0.034	16.244	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.022	0.027	19.043	0.014	0.014	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.944	-0.978	22.772	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.941	0.956	23.118	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.015	0.009	24.352	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)