FMO DATABASE

FMODB ID: 4J1RN

Calculation Name: 4K12-A-Xray372

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: A

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355721.279816
FMO2-HF: Nuclear repulsion	328838.970944
FMO2-HF: Total energy	-26882.308871
FMO2-MP2: Total energy	-26956.144896

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-2.575	-1.475	6.004	-3.318	-3.784	-0.003

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.014

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	2	HIS	1	0.862	0.930	3.489	0.349	2.900	-0.002	-1.406	-1.142	0.006
4	A	3	MET	0	-0.004	-0.001	2.568	-0.103	-1.664	6.007	-1.902	-2.543	-0.009
5	A	4	SER	0	0.019	0.014	4.715	0.175	0.285	-0.001	-0.010	-0.099	0.000
6	A	5	CYS	0	-0.085	0.000	7.208	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.857	-0.922	10.288	-1.386	-1.386	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.015	-0.011	12.107	0.074	0.074	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.036	0.001	15.771	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.003	-0.015	17.697	0.043	0.043	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.004	0.005	20.486	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	MET	0	-0.021	-0.014	23.990	0.020	0.020	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.036	-0.015	27.388	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.027	0.014	26.804	0.008	0.008	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.794	0.878	26.804	0.191	0.191	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.055	-0.011	21.690	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.825	0.907	25.158	0.227	0.227	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.006	0.002	19.355	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.848	-0.922	21.242	-0.303	-0.303	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.088	-0.029	15.698	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.006	-0.012	14.795	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	21	TRP	0	-0.050	-0.020	8.080	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.007	0.004	11.093	0.134	0.134	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.985	0.976	8.922	0.299	0.299	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.016	-0.014	7.499	0.173	0.173	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.095	-0.060	10.478	0.169	0.169	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.842	-0.891	13.312	-0.727	-0.727	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.019	-0.025	15.140	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.037	-0.004	18.128	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.852	-0.892	20.058	-0.325	-0.325	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.061	-0.019	23.637	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.764	-0.856	25.805	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.080	-0.024	26.748	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.058	-0.040	31.437	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.869	-0.935	33.787	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.017	-0.011	37.375	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.088	-0.061	33.711	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.812	-0.876	33.849	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.103	0.034	29.320	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.018	-0.003	27.619	0.012	0.012	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.051	-0.023	30.116	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.033	0.031	32.631	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.070	-0.036	31.131	0.014	0.014	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.053	0.011	32.821	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.047	-0.021	29.362	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.042	0.036	26.543	0.011	0.011	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.036	-0.035	23.001	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.052	-0.005	18.620	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.035	-0.004	15.864	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.075	0.025	12.256	0.047	0.047	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.011	-0.003	7.274	-0.272	-0.272	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.047	-0.033	9.243	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.026	0.026	11.745	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.003	-0.013	12.567	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.033	-0.012	15.794	0.045	0.045	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.866	-0.934	18.558	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.020	18.114	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.014	0.028	20.999	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.025	-0.020	23.799	0.009	0.009	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.028	-0.021	27.540	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.857	-0.903	33.374	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.758	0.857	36.907	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)