FMO DATABASE

FMODB ID: N968Q

Calculation Name: 2D7T-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D7T

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-951310.792424
FMO2-HF: Nuclear repulsion	904991.45675
FMO2-HF: Total energy	-46319.335675
FMO2-MP2: Total energy	-46451.02256

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(H:1:GLN)

Summations of interaction energy for fragment #1(H:1:GLN)

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.
0.152	2.508	0.063	-0.89	-1.53	0.003

Interaction energy analysis for fragmet #1(H:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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	H	3	GLN	0	-0.016	-0.008	3.767	-1.506	-0.157	0.012	-0.506	-0.856	0.002
4	H	4	LEU	0	-0.017	-0.019	5.957	0.126	0.126	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.018	0.009	9.655	-0.033	-0.033	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.006	-0.023	12.234	0.120	0.120	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.022	0.031	15.765	-0.066	-0.066	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.015	0.006	19.043	0.027	0.027	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.037	-0.016	21.341	0.024	0.024	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.767	-0.871	24.260	-0.014	-0.014	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.008	-0.006	27.202	0.016	0.016	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.800	0.895	28.950	-0.022	-0.022	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.895	0.950	32.914	-0.016	-0.016	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.047	0.005	35.789	0.006	0.006	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.046	-0.019	36.712	-0.006	-0.006	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.034	-0.003	34.324	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.071	-0.053	31.242	0.009	0.009	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.009	0.001	26.013	-0.016	-0.016	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.879	0.928	23.999	-0.048	-0.048	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.002	0.019	19.730	-0.030	-0.030	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.013	-0.012	18.167	0.012	0.012	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.021	-0.002	13.925	0.015	0.015	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.933	0.986	11.219	0.580	0.580	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.014	0.012	9.451	-0.055	-0.055	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.051	-0.033	5.712	-0.615	-0.615	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.076	0.025	3.448	-0.843	-0.453	0.033	-0.253	-0.170	0.001
27	H	27	TYR	0	0.014	0.010	3.735	3.717	4.334	0.018	-0.131	-0.504	0.000
28	H	28	THR	0	0.008	-0.001	6.508	-0.926	-0.926	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.068	0.044	10.088	0.100	0.100	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.035	-0.038	12.042	0.074	0.074	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.041	-0.019	13.182	-0.084	-0.084	0.000	0.000	0.000	0.000
32	H	32	ASN	0	0.035	0.033	9.612	-0.148	-0.148	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.014	0.004	13.723	-0.174	-0.174	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.036	0.008	12.191	0.192	0.192	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.041	0.030	15.496	-0.241	-0.241	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.029	-0.005	16.944	0.000	0.000	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.010	0.000	18.613	-0.010	-0.010	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.791	0.872	20.624	-0.249	-0.249	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.011	-0.007	22.923	0.012	0.012	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.048	0.034	24.709	-0.021	-0.021	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.042	0.002	28.085	0.010	0.010	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.003	0.010	30.010	-0.006	-0.006	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.058	-0.021	29.482	0.006	0.006	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.023	0.021	27.756	0.009	0.009	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.009	-0.011	20.160	-0.009	-0.009	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.776	-0.857	24.373	0.255	0.255	0.000	0.000	0.000	0.000
47	H	47	TYR	0	-0.001	-0.022	19.942	-0.032	-0.032	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.054	-0.028	22.696	-0.043	-0.043	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.022	0.006	22.597	-0.040	-0.040	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.019	0.012	20.284	0.054	0.054	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.002	-0.012	19.063	-0.073	-0.073	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.031	0.030	19.019	0.110	0.110	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.036	0.006	15.667	-0.105	-0.105	0.000	0.000	0.000	0.000
54	H	54	LYS	1	0.965	0.994	17.922	-0.656	-0.656	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.004	-0.006	19.799	-0.050	-0.050	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.060	-0.032	22.294	-0.047	-0.047	0.000	0.000	0.000	0.000
57	H	57	ASP	-1	-0.885	-0.935	23.794	0.350	0.350	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.042	-0.023	23.565	0.031	0.031	0.000	0.000	0.000	0.000
59	H	59	ASN	0	0.047	0.025	25.035	-0.046	-0.046	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.006	-0.003	25.398	0.025	0.025	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.029	0.012	26.746	-0.008	-0.008	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.049	0.007	28.385	-0.030	-0.030	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.832	0.899	30.376	-0.248	-0.248	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.018	-0.014	27.595	-0.022	-0.022	0.000	0.000	0.000	0.000
65	H	65	GLN	0	0.046	0.031	30.670	-0.006	-0.006	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.038	0.025	32.182	-0.014	-0.014	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.677	0.814	31.645	-0.184	-0.184	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.019	0.017	25.939	-0.013	-0.013	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.039	-0.012	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.020	0.010	22.266	-0.001	-0.001	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.005	0.001	22.874	-0.016	-0.016	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.861	0.929	18.403	-0.252	-0.252	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.802	-0.872	18.822	-0.048	-0.048	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.000	-0.033	16.871	0.006	0.006	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.050	-0.024	16.304	-0.033	-0.033	0.000	0.000	0.000	0.000
76	H	76	ILE	0	0.013	0.008	15.174	-0.087	-0.087	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.052	-0.022	11.722	-0.026	-0.026	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.012	-0.003	13.020	0.010	0.010	0.000	0.000	0.000	0.000
79	H	79	VAL	0	0.021	0.007	15.692	0.018	0.018	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.014	-0.025	17.826	-0.045	-0.045	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.006	0.011	20.967	0.045	0.045	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.830	-0.893	23.195	0.058	0.058	0.000	0.000	0.000	0.000
83	H	83	VAL	0	0.001	0.010	26.176	0.019	0.019	0.000	0.000	0.000	0.000
84	H	84	ARG	1	1.014	0.986	28.813	-0.132	-0.132	0.000	0.000	0.000	0.000
85	H	85	ARG	1	0.906	0.937	32.531	-0.120	-0.120	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.005	0.018	29.827	0.008	0.008	0.000	0.000	0.000	0.000
87	H	87	ARG	1	0.889	0.921	33.826	-0.144	-0.144	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.081	0.035	33.814	0.002	0.002	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.837	-0.921	33.349	0.135	0.135	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.761	-0.831	29.954	0.173	0.173	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.010	0.035	28.701	-0.002	-0.002	0.000	0.000	0.000	0.000
92	H	92	ALA	0	0.004	-0.002	25.665	0.011	0.011	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.020	0.006	20.127	-0.027	-0.027	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.034	-0.043	21.079	0.043	0.043	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.036	0.024	15.574	-0.039	-0.039	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.073	0.020	12.386	0.024	0.024	0.000	0.000	0.000	0.000
97	H	98	THR	0	-0.041	-0.039	9.691	-0.066	-0.066	0.000	0.000	0.000	0.000
98	H	99	GLY	0	0.080	0.038	10.551	0.264	0.264	0.000	0.000	0.000	0.000
99	H	100	TRP	0	-0.040	-0.010	9.257	-0.293	-0.293	0.000	0.000	0.000	0.000
100	H	101	TRP	0	-0.026	-0.011	13.106	-0.252	-0.252	0.000	0.000	0.000	0.000
101	H	102	GLY	0	0.028	0.023	15.085	-0.156	-0.156	0.000	0.000	0.000	0.000
102	H	103	MET	0	-0.078	-0.041	13.953	0.049	0.049	0.000	0.000	0.000	0.000
103	H	104	ASP	-1	-0.840	-0.919	9.935	2.176	2.176	0.000	0.000	0.000	0.000
104	H	105	VAL	0	-0.053	-0.022	5.779	0.127	0.127	0.000	0.000	0.000	0.000
105	H	106	TRP	0	-0.006	-0.021	8.938	-0.364	-0.364	0.000	0.000	0.000	0.000
106	H	107	GLY	0	0.021	0.014	10.098	-0.048	-0.048	0.000	0.000	0.000	0.000
107	H	108	GLN	0	0.014	0.005	12.115	0.075	0.075	0.000	0.000	0.000	0.000
108	H	109	GLY	0	-0.016	-0.003	14.019	-0.012	-0.012	0.000	0.000	0.000	0.000
109	H	110	THR	0	-0.031	-0.028	17.404	-0.048	-0.048	0.000	0.000	0.000	0.000
110	H	111	LEU	0	-0.022	0.004	20.347	0.028	0.028	0.000	0.000	0.000	0.000
111	H	112	VAL	0	0.017	0.012	23.829	-0.024	-0.024	0.000	0.000	0.000	0.000
112	H	113	THR	0	0.015	-0.003	26.758	0.015	0.015	0.000	0.000	0.000	0.000
113	H	114	VAL	0	-0.033	-0.020	30.198	-0.013	-0.013	0.000	0.000	0.000	0.000
114	H	115	SER	0	-0.011	0.005	33.253	-0.001	-0.001	0.000	0.000	0.000	0.000
115	H	116	SER	0	0.069	0.026	36.183	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLN)