FMO DATABASE

FMODB ID: KG5M3

Calculation Name: 3T2X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q12QS6

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	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-897072.359967
FMO2-HF: Nuclear repulsion	852154.747541
FMO2-HF: Total energy	-44917.612426
FMO2-MP2: Total energy	-45047.751148

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-11.013	-7.086	0.574	-1.819	-2.682	-0.012

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.029

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	A	5	GLN	0	-0.020	-0.003	2.990	-4.489	-2.165	0.214	-1.160	-1.378	-0.006
4	A	6	GLU	-1	-0.879	-0.935	2.768	-7.960	-6.357	0.360	-0.659	-1.304	-0.006
5	A	7	LEU	0	-0.048	-0.029	5.559	0.575	0.575	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.012	0.004	6.647	0.001	0.001	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.004	0.005	9.680	0.108	0.108	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.013	-0.004	11.340	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.017	0.018	9.685	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.016	-0.001	11.600	0.138	0.138	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.027	-0.022	8.395	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.016	0.003	14.629	0.070	0.070	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.036	0.018	16.904	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.010	-0.019	19.574	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.915	-0.950	21.690	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.018	-0.005	20.655	0.019	0.019	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.017	0.024	21.450	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.042	-0.013	16.821	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.011	0.009	15.980	0.034	0.034	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.027	-0.001	16.592	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.007	0.001	12.935	0.067	0.067	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.020	-0.005	15.423	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.005	0.009	16.007	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.026	0.016	12.084	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.007	0.009	15.263	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.034	0.006	16.440	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.029	-0.013	17.446	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.024	0.017	16.086	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.957	-0.975	17.074	-0.342	-0.342	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.037	-0.013	15.796	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.001	-0.033	18.763	0.054	0.054	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.058	0.013	18.725	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.080	-0.029	20.310	0.054	0.054	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.036	0.012	20.848	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.023	0.001	22.504	0.029	0.029	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.000	-0.008	23.368	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.871	0.903	20.437	0.218	0.218	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.056	0.057	26.139	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.023	-0.002	27.864	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.029	-0.017	30.519	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.026	0.009	30.952	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.042	0.021	33.035	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.006	-0.012	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.023	-0.019	29.102	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.073	-0.038	26.939	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.017	0.018	27.996	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.010	0.006	25.367	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.015	0.001	26.182	0.015	0.015	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.009	0.013	25.192	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.009	0.005	20.679	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.016	-0.008	22.257	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.065	0.017	20.870	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.008	0.010	19.235	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.006	0.000	12.524	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.000	-0.002	15.721	0.036	0.036	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.016	0.012	12.410	0.030	0.030	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.004	-0.004	10.372	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.017	0.018	12.547	0.036	0.036	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.017	0.004	14.372	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.040	-0.011	16.832	0.043	0.043	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.038	0.006	17.870	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.008	0.000	21.181	0.027	0.027	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.004	-0.006	24.664	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.983	0.993	26.539	0.173	0.173	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.000	-0.009	26.940	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.028	-0.036	31.762	0.015	0.015	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.020	-0.001	30.296	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.039	-0.025	33.257	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.027	-0.010	32.906	0.008	0.008	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.811	-0.907	34.365	-0.104	-0.104	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.018	-0.010	34.891	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.015	0.004	35.983	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	76	SER	0	0.006	-0.001	33.944	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.009	-0.003	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.035	0.045	26.075	0.015	0.015	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.024	-0.007	25.421	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.025	-0.022	21.167	0.015	0.015	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.020	-0.020	21.183	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.026	-0.002	18.320	0.034	0.034	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.040	-0.006	15.287	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.045	-0.041	5.950	0.082	0.082	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.065	-0.035	11.164	0.093	0.093	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.039	0.025	5.646	0.538	0.538	0.000	0.000	0.000	0.000
84	A	87	THR	0	0.010	-0.016	9.244	0.183	0.183	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.009	0.006	9.813	0.011	0.011	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.009	0.012	5.586	0.438	0.438	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.035	-0.014	5.353	-0.397	-0.397	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.037	0.017	7.623	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.916	0.949	8.495	0.657	0.657	0.000	0.000	0.000	0.000
90	A	93	ILE	0	0.022	0.018	12.054	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.053	-0.011	14.385	0.112	0.112	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.020	-0.026	17.597	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.015	-0.001	20.410	0.037	0.037	0.000	0.000	0.000	0.000
94	A	97	TRP	0	0.003	0.008	23.997	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.040	-0.035	25.950	0.032	0.032	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.012	0.015	29.077	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.011	0.000	31.511	0.012	0.012	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.031	0.009	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.047	-0.028	37.251	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.026	0.015	39.399	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.082	-0.045	39.400	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.017	-0.017	41.784	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.031	0.032	42.416	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.048	0.015	38.355	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.079	-0.056	37.904	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.064	0.026	39.509	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.056	-0.009	33.291	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.010	0.008	33.214	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.956	0.962	30.298	0.148	0.148	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.034	0.019	28.477	0.016	0.016	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.037	-0.011	22.975	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.741	-0.842	21.504	-0.246	-0.246	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.053	-0.030	16.650	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.006	0.009	16.075	0.040	0.040	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.022	-0.024	12.698	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	119	GLN	0	0.068	0.053	5.233	-0.417	-0.417	0.000	0.000	0.000	0.000
117	A	120	THR	0	0.024	0.005	10.622	0.228	0.228	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.035	-0.004	8.796	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)