FMO DATABASE

FMODB ID: ZV8QN

Calculation Name: 4I2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I2T

Chain ID: A

ChEMBL ID:

UniProt ID: V9GZ94

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-794728.795421
FMO2-HF: Nuclear repulsion	753984.898093
FMO2-HF: Total energy	-40743.897329
FMO2-MP2: Total energy	-40863.158401

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-19.954	-13.608	6.922	-5.756	-7.511	0.028

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.041

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	4	ALA	0	0.023	0.010	2.919	-3.899	-0.241	0.553	-2.031	-2.180	0.013
4	A	5	LYS	1	0.877	0.927	2.034	-8.282	-7.920	6.155	-2.707	-3.810	0.022
5	A	6	GLN	0	0.024	0.012	2.843	-6.018	-3.851	0.215	-1.002	-1.379	-0.007
6	A	7	LEU	0	-0.004	0.031	5.411	0.073	0.073	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.002	0.005	6.882	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.728	-0.826	6.834	-0.525	-0.525	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.049	-0.046	9.058	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.043	-0.033	11.024	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.040	-0.025	12.002	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.007	0.003	13.284	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.034	-0.005	14.884	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.078	-0.047	16.293	0.011	0.011	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.844	0.909	18.599	0.043	0.043	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.006	0.014	21.104	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.013	0.011	14.906	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.026	-0.008	17.939	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.032	0.025	11.215	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.052	-0.096	15.712	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.910	0.946	17.166	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.000	-0.017	19.436	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.026	-0.004	22.544	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	CYS	0	0.019	0.036	20.628	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.060	0.031	23.573	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.062	0.025	23.346	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.027	-0.005	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.818	0.881	26.380	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.021	0.017	24.029	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.865	0.908	21.943	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.949	0.977	25.495	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.007	0.005	27.519	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.007	-0.001	22.843	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.826	-0.911	27.192	0.017	0.017	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.853	0.961	29.685	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.010	-0.019	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.000	0.012	26.259	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.026	0.014	29.815	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.901	0.906	27.254	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.022	0.001	25.821	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.871	0.935	25.349	0.011	0.011	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.029	0.001	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.012	0.013	17.227	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.017	-0.010	18.648	0.006	0.006	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.006	0.004	12.752	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.730	-0.833	16.072	0.083	0.083	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.019	-0.028	12.116	0.021	0.021	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.815	-0.894	15.373	0.108	0.108	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.002	0.005	18.293	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.798	0.886	10.131	-0.397	-0.397	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.003	-0.007	12.032	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.755	-0.845	7.676	0.682	0.682	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.040	0.016	8.838	0.144	0.144	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.008	-0.011	10.342	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.068	0.034	5.132	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.019	0.008	5.669	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.058	-0.039	7.441	-0.187	-0.187	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.832	-0.897	6.593	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.047	-0.047	4.022	-0.145	0.014	-0.001	-0.016	-0.142	0.000
60	A	62	LEU	0	-0.003	-0.007	6.042	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.039	-0.005	9.573	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.934	-0.968	5.960	-1.049	-1.049	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.044	-0.011	9.054	0.060	0.060	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.060	-0.045	10.635	0.035	0.035	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.037	0.029	13.077	0.017	0.017	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.057	-0.048	14.064	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.861	0.927	10.580	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.064	-0.008	13.422	0.033	0.033	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.029	0.048	14.886	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.003	-0.045	17.162	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.844	0.919	13.712	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.001	-0.007	16.601	0.015	0.015	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.027	0.000	12.669	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.006	-0.007	18.244	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.804	-0.898	20.446	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.024	0.021	16.226	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.030	-0.007	15.928	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.020	-0.006	15.588	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.029	-0.024	17.549	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.040	0.019	19.471	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.007	-0.004	19.539	0.008	0.008	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.047	0.005	20.081	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.818	-0.932	22.995	0.010	0.010	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.822	-0.928	22.981	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.001	-0.013	23.284	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.760	-0.842	25.715	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.005	0.007	28.759	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.016	-0.015	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.020	-0.010	29.662	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.793	0.867	31.254	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.001	-0.001	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.060	0.041	34.066	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.947	0.967	29.916	0.012	0.012	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.026	0.010	26.025	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.828	-0.914	29.238	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.012	0.001	31.612	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.020	-0.004	25.955	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.010	0.002	26.047	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.870	0.928	28.626	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.037	-0.016	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.019	0.028	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.008	0.011	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.062	-0.037	25.741	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.046	-0.021	29.128	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.008	0.004	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.883	-0.946	35.684	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.056	-0.016	36.350	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)